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Identification
NamePUROMYCIN
Accession NumberDB08437
Typesmall molecule
Groupsexperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot 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
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassOrganooxygen Compounds
ClassCarbohydrates and Carbohydrate Conjugates
SubclassGlycosyl Compounds
Direct parentPurine Nucleosides and Analogues
Alternative parentsGlycoamino Acids and Derivatives; Alpha Amino Acid Amides; Amphetamines and Derivatives; Pentoses; Phenylpropylamines; Purines and Purine Derivatives; Anisoles; Alkyl Aryl Ethers; Aminopyrimidines and Derivatives; N-substituted Imidazoles; Oxolanes; Tetrahydrofurans; Tertiary Amines; Secondary Carboxylic Acid Amides; Secondary Alcohols; Primary Alcohols; Carboxylic Acids; Enolates; Polyamines; Monoalkylamines
Substituentsalpha-amino acid amide; phenylpropylamine; alpha-amino acid or derivative; amphetamine or derivative; pentose monosaccharide; imidazopyrimidine; purine; phenol ether; anisole; alkyl aryl ether; aminopyrimidine; benzene; n-substituted imidazole; pyrimidine; monosaccharide; tetrahydrofuran; oxolane; imidazole; azole; secondary alcohol; carboxamide group; secondary carboxylic acid amide; tertiary amine; carboxylic acid derivative; primary alcohol; polyamine; ether; carboxylic acid; enolate; primary amine; primary aliphatic amine; alcohol; amine; organonitrogen compound
Classification descriptionThis compound belongs to the purine nucleosides and analogues. These are compounds comprising a purine base attached to a sugar.
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
Property Value Probability
Human Intestinal Absorption + 0.9747
Blood Brain Barrier - 0.8691
Caco-2 permeable - 0.7728
P-glycoprotein substrate Substrate 0.737
P-glycoprotein inhibitor I Non-inhibitor 0.8782
P-glycoprotein inhibitor II Non-inhibitor 0.8382
Renal organic cation transporter Non-inhibitor 0.9243
CYP450 2C9 substrate Non-substrate 0.8029
CYP450 2D6 substrate Non-substrate 0.8107
CYP450 3A4 substrate Substrate 0.7097
CYP450 1A2 substrate Non-inhibitor 0.9058
CYP450 2C9 substrate Non-inhibitor 0.9133
CYP450 2D6 substrate Non-inhibitor 0.9231
CYP450 2C19 substrate Non-inhibitor 0.9393
CYP450 3A4 substrate Non-inhibitor 0.724
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8922
Ames test Non AMES toxic 0.8607
Carcinogenicity Non-carcinogens 0.8681
Biodegradation Not ready biodegradable 0.9882
Rat acute toxicity 2.2651 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9903
hERG inhibition (predictor II) Non-inhibitor 0.5719
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
water solubility1.01e+00 g/lALOGPS
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 area160.88ChemAxon
rotatable bond count8ChemAxon
refractivity122.96ChemAxon
polarizability49.46ChemAxon
number of rings4ChemAxon
bioavailability1ChemAxon
rule of fiveYesChemAxon
Ghose filterYesChemAxon
Veber's ruleNoChemAxon
MDDR-like ruleYesChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound439530
PubChem Substance99444908
ChemSpider388623
ChEBI17939
ChEMBL
HETPUY
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