Details of the Drug

General Information of Drug (ID: DMEYMHB)

• Drug Name: NSC-303812
• Synonyms: Aphidicolin; (+)-Aphidicolin; (3R,4R,4aR,6aS,8R,9R,11aS,11bS)-4,9-bis(hydroxymethyl)-4,11b-dimethyltetradecahydro-8,11a-methanocyclohepta[a]naphthalene-3,9-diol; 192TJ6PP19; 38966-21-1; 9,15-Cyclo-C,18-dinor-14,15-secoandrostane-4,17-dimethanol, 3,17-dihydroxy-4-methyl-, (3alpha,4alpha,5alpha,17alpha)-; BRN 4689958; CCRIS 1783; CHEBI:2766; CHEMBL29711; ICI 69653; MLS000069677; NSC 234714; NSC-234714; NSC-351140; NSC234714; SMR000058538; UNII-192TJ6PP19
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 338.5
  Logarithm of the Partition Coefficient (xlogp); 2.5
  Rotatable Bond Count (rotbonds); 2
  Hydrogen Bond Donor Count (hbonddonor); 4
  Hydrogen Bond Acceptor Count (hbondacc); 4
• Chemical Identifiers:
  Formula: C20H34O4
  IUPAC Name: (1S,2S,5R,6R,7R,10S,12R,13R)-6,13-bis(hydroxymethyl)-2,6-dimethyltetracyclo[10.3.1.01,10.02,7]hexadecane-5,13-diol
  Canonical SMILES: CC12CCC(C(C1CCC3C24CCC(C(C3)C4)(CO)O)(C)CO)O
  InChI: NOFOAYPPHIUXJR-APNQCZIXSA-N
  InChIKey: 1S/C20H34O4/c1-17(11-21)15-4-3-13-9-14-10-19(13,7-8-20(14,24)12-22)18(15,2)6-5-16(17)23/h13-16,21-24H,3-12H2,1-2H3/t13-,14+,15-,16+,17-,18-,19-,20-/m0/s1
• Cross-matching ID:
  PubChem CID: 457964
  ChEBI ID: CHEBI:2766
  CAS Number: 38966-21-1
  INTEDE ID: DR1777

Molecular Interaction Atlas of This Drug

Drug-Metabolizing Enzyme (DME)

DME Name	DME ID	UniProt ID	MOA	REF
Cytochrome P450 3A4 (CYP3A4) Main DME	DE4LYSA	CP3A4_HUMAN	Substrate	[1]

References

• [1] The mechanism of aphidicolin bioinactivation by rat liver in vitro systems. Xenobiotica. 1990 Mar;20(3):273-87.