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Identification
NameANISOMYCIN
Accession NumberDB07374
TypeSmall Molecule
GroupsExperimental
DescriptionNot Available
Structure
Thumb
SynonymsNot Available
SaltsNot Available
Brand namesNot Available
Brand mixturesNot Available
CategoriesNot Available
CAS numberNot Available
WeightAverage: 265.305
Monoisotopic: 265.131408101
Chemical FormulaC14H19NO4
InChI KeyYKJYKKNCCRKFSL-RDBSUJKOSA-N
InChI
InChI=1S/C14H19NO4/c1-9(16)19-14-12(15-8-13(14)17)7-10-3-5-11(18-2)6-4-10/h3-6,12-15,17H,7-8H2,1-2H3/t12-,13+,14+/m1/s1
IUPAC Name
(2R,3S,4S)-4-hydroxy-2-[(4-methoxyphenyl)methyl]pyrrolidin-3-yl acetate
SMILES
[H][C@]1(O)CN[C@]([H])(CC2=CC=C(OC)C=C2)[C@]1([H])OC(C)=O
Mass SpecNot Available
Taxonomy
KingdomOrganic Compounds
SuperclassBenzenoids
ClassBenzene and Substituted Derivatives
SubclassPhenol Ethers
Direct parentAnisoles
Alternative parentsAlkyl Aryl Ethers; Pyrrolidines; Secondary Alcohols; Carboxylic Acid Esters; 1,2-Aminoalcohols; Dialkylamines; Polyamines; Enolates
Substituentsalkyl aryl ether; pyrrolidine; carboxylic acid ester; 1,2-aminoalcohol; secondary alcohol; ether; secondary amine; secondary aliphatic amine; polyamine; carboxylic acid derivative; enolate; amine; alcohol; organonitrogen compound
Classification descriptionThis compound belongs to the anisoles. These are organic compounds contaiing a methoxybenzene or a derivative thereof.
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 + 0.811
Blood Brain Barrier - 0.9275
Caco-2 permeable - 0.7046
P-glycoprotein substrate Substrate 0.6533
P-glycoprotein inhibitor I Non-inhibitor 0.9551
P-glycoprotein inhibitor II Non-inhibitor 0.8909
Renal organic cation transporter Non-inhibitor 0.8154
CYP450 2C9 substrate Non-substrate 0.787
CYP450 2D6 substrate Non-substrate 0.6997
CYP450 3A4 substrate Non-substrate 0.5
CYP450 1A2 substrate Non-inhibitor 0.9045
CYP450 2C9 substrate Non-inhibitor 0.907
CYP450 2D6 substrate Inhibitor 0.8932
CYP450 2C19 substrate Non-inhibitor 0.9025
CYP450 3A4 substrate Non-inhibitor 0.9726
CYP450 inhibitory promiscuity Low CYP Inhibitory Promiscuity 0.8681
Ames test Non AMES toxic 0.832
Carcinogenicity Non-carcinogens 0.9613
Biodegradation Not ready biodegradable 0.8313
Rat acute toxicity 3.5352 LD50, mol/kg Not applicable
hERG inhibition (predictor I) Weak inhibitor 0.9043
hERG inhibition (predictor II) Non-inhibitor 0.7773
Pharmacoeconomics
ManufacturersNot Available
PackagersNot Available
Dosage formsNot Available
PricesNot Available
PatentsNot Available
Properties
Statesolid
Experimental PropertiesNot Available
Predicted Properties
PropertyValueSource
Water Solubility2.07ALOGPS
logP0.97ALOGPS
logP0.73ChemAxon
logS-2.1ALOGPS
pKa (Strongest Acidic)13.77ChemAxon
pKa (Strongest Basic)9.22ChemAxon
Physiological Charge1ChemAxon
Hydrogen Acceptor Count4ChemAxon
Hydrogen Donor Count2ChemAxon
Polar Surface Area67.79 Å2ChemAxon
Rotatable Bond Count5ChemAxon
Refractivity69.3 m3·mol-1ChemAxon
Polarizability28.19 Å3ChemAxon
Number of Rings2ChemAxon
Bioavailability1ChemAxon
Rule of FiveYesChemAxon
Ghose FilterYesChemAxon
Veber's RuleNoChemAxon
MDDR-like RuleNoChemAxon
Spectra
SpectraNot Available
References
Synthesis ReferenceNot Available
General ReferenceNot Available
External Links
ResourceLink
PubChem Compound253602
PubChem Substance99443845
ChemSpider222267
ChEBI338412
ChEMBL
HETANM
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

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Drug created on September 15, 2010 15:20 / Updated on September 16, 2013 18:06