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Identification
NamePUROMYCIN
Accession NumberDB08437
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
Prescription ProductsNot Available
Generic Prescription ProductsNot Available
Over the Counter ProductsNot Available
International BrandsNot Available
Brand mixturesNot Available
SaltsNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 471.5096
Monoisotopic: 471.223017073
Chemical FormulaC22H29N7O5
InChI KeyRXWNCPJZOCPEPQ-NVWDDTSBSA-N
InChI
InChI=1S/C22H29N7O5/c1-28(2)19-17-20(25-10-24-19)29(11-26-17)22-18(31)16(15(9-30)34-22)27-21(32)14(23)8-12-4-6-13(33-3)7-5-12/h4-7,10-11,14-16,18,22,30-31H,8-9,23H2,1-3H3,(H,27,32)/t14-,15+,16+,18+,22+/m0/s1
IUPAC Name
(2S)-2-amino-N-[(2S,3S,4R,5R)-5-[6-(dimethylamino)-9H-purin-9-yl]-4-hydroxy-2-(hydroxymethyl)oxolan-3-yl]-3-(4-methoxyphenyl)propanamide
SMILES
[H][C@](N)(CC1=CC=C(OC)C=C1)C(=O)N[C@]1([H])[C@@]([H])(CO)O[C@@]([H])(N2C=NC3=C(N=CN=C23)N(C)C)[C@]1([H])O
Taxonomy
DescriptionThis compound belongs to the class of organic compounds known as alpha amino acid amides. These are amide derivatives of alpha amino acids.
KingdomOrganic compounds
Super ClassOrganic acids and derivatives
ClassCarboxylic acids and derivatives
Sub ClassAmino acids, peptides, and analogues
Direct ParentAlpha amino acid amides
Alternative Parents
Substituents
  • Alpha-amino acid amide
  • 6-alkylaminopurine
  • N-glycosyl compound
  • Glycosyl compound
  • Phenylpropylamine
  • Amphetamine or derivatives
  • 6-aminopurine
  • Purine
  • Imidazopyrimidine
  • Methoxybenzene
  • Dialkylarylamine
  • Phenol ether
  • Anisole
  • Aralkylamine
  • Aminopyrimidine
  • Alkyl aryl ether
  • Fatty acyl
  • Imidolactam
  • Benzenoid
  • Pyrimidine
  • N-substituted imidazole
  • Monosaccharide
  • Fatty amide
  • Saccharide
  • Monocyclic benzene moiety
  • Heteroaromatic compound
  • Oxolane
  • Imidazole
  • Azole
  • Tertiary amine
  • Secondary carboxylic acid amide
  • Secondary alcohol
  • Carboxamide group
  • Oxacycle
  • Azacycle
  • Organoheterocyclic compound
  • Ether
  • Carboxylic acid amide
  • Hydrocarbon derivative
  • Primary amine
  • Primary alcohol
  • Organooxygen compound
  • Organonitrogen compound
  • Primary aliphatic amine
  • Carbonyl group
  • Amine
  • Alcohol
  • Aromatic heteropolycyclic compound
Molecular FrameworkAromatic heteropolycyclic compounds
External Descriptors
Pharmacology
IndicationNot Available
PharmacodynamicsNot Available
Mechanism of actionNot Available
AbsorptionNot Available
Volume of distributionNot Available
Protein bindingNot Available
Metabolism
Route of eliminationNot Available
Half lifeNot Available
ClearanceNot Available
ToxicityNot Available
Affected organismsNot Available
PathwaysNot Available
SNP Mediated EffectsNot Available
SNP Mediated Adverse Drug ReactionsNot Available
ADMET
Predicted ADMET features
PropertyValueProbability
Human Intestinal Absorption+0.9747
Blood Brain Barrier-0.8691
Caco-2 permeable-0.7728
P-glycoprotein substrateSubstrate0.737
P-glycoprotein inhibitor INon-inhibitor0.8782
P-glycoprotein inhibitor IINon-inhibitor0.8382
Renal organic cation transporterNon-inhibitor0.9243
CYP450 2C9 substrateNon-substrate0.8029
CYP450 2D6 substrateNon-substrate0.8107
CYP450 3A4 substrateSubstrate0.7097
CYP450 1A2 substrateNon-inhibitor0.9058
CYP450 2C9 substrateNon-inhibitor0.9133
CYP450 2D6 substrateNon-inhibitor0.9231
CYP450 2C19 substrateNon-inhibitor0.9393
CYP450 3A4 substrateNon-inhibitor0.724
CYP450 inhibitory promiscuityLow CYP Inhibitory Promiscuity0.8922
Ames testNon AMES toxic0.8607
CarcinogenicityNon-carcinogens0.8681
BiodegradationNot ready biodegradable0.9882
Rat acute toxicity2.2651 LD50, mol/kg Not applicable
hERG inhibition (predictor I)Weak inhibitor0.9903
hERG inhibition (predictor II)Non-inhibitor0.5719
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
StateSolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility1.01 mg/mLALOGPS
logP-0.1ALOGPS
logP-0.3ChemAxon
logS-2.7ALOGPS
pKa (Strongest Acidic)12.35ChemAxon
pKa (Strongest Basic)8.03ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count10ChemAxon
Hydrogen Donor Count4ChemAxon
Polar Surface Area160.88 Å2ChemAxon
Rotatable Bond Count8ChemAxon
Refractivity122.96 m3·mol-1ChemAxon
Polarizability49.46 Å3ChemAxon
Number of Rings4ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleYesChemAxon
MDDR-like RuleYesChemAxon
Spectra
Mass Spec (NIST)Not Available
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ATC CodesNot Available
AHFS CodesNot Available
PDB EntriesNot Available
FDA labelNot Available
MSDSNot Available
Interactions
Drug InteractionsNot Available
Food InteractionsNot Available

Targets

1. 60S ribosomal protein L10-like

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L10-like Q96L21 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

2. 60S ribosomal protein L13a

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L13a P40429 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

3. 60S ribosomal protein L23

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L23 P62829 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

4. 60S ribosomal protein L15

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L15 P61313 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

5. 60S ribosomal protein L19

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L19 P84098 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

6. 60S ribosomal protein L23a

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L23a P62750 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

7. Probable ribosome biogenesis protein RLP24

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
Probable ribosome biogenesis protein RLP24 Q9UHA3 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

8. 60S ribosomal protein L26-like 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L26-like 1 Q9UNX3 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

9. 60S ribosomal protein L8

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L8 P62917 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

10. 60S ribosomal protein L37

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L37 P61927 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

11. 60S ribosomal protein L3

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L3 P39023 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

12. 60S ribosomal protein L11

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
60S ribosomal protein L11 P62913 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

13. NHP2-like protein 1

Kind: protein

Organism: Human

Pharmacological action: unknown

Components

Name UniProt ID Details
NHP2-like protein 1 P55769 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

14. Leucyl/phenylalanyl-tRNA--protein transferase

Kind: protein

Organism: Escherichia coli (strain K12)

Pharmacological action: unknown

Components

Name UniProt ID Details
Leucyl/phenylalanyl-tRNA--protein transferase P0A8P1 Details

References:

  1. Berman HM, Westbrook J, Feng Z, Gilliland G, Bhat TN, Weissig H, Shindyalov IN, Bourne PE: The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42. Pubmed

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Drug created on September 15, 2010 15:31 / Updated on September 16, 2013 18:09