Details of the Drug

General Information of Drug (ID: DMGCQ4E)

• Drug Name: Lovastatin acid
• Synonyms: Lovastatin acid; Mevinolinic acid; Monacolinic K acid; MSD 803 acid; MSD 803 free acid; UNII-5CLV35Y90C; MK 819; L-154819; L 154819; 5CLV35Y90C; CHEBI:82985; (3R,5R)-7-((1R,2R,6S,8R,8AS)-2,6-DIMETHYL-8-{[(2R)-2-METHYLBUTANOYL]OXY}-1,2,6,7,8,8A-HEXAHYDRONAPHTHALEN-1-YL)-3,5-DIHYDROXYHEPTANOIC ACID; (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-{[(2S)-2-methylbutanoyl]oxy}-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 422.6
  Logarithm of the Partition Coefficient (xlogp); 3.5
  Rotatable Bond Count (rotbonds); 11
  Hydrogen Bond Donor Count (hbonddonor); 3
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C24H38O6
  IUPAC Name: (3R,5R)-7-[(1S,2S,6R,8S,8aR)-2,6-dimethyl-8-[(2S)-2-methylbutanoyl]oxy-1,2,6,7,8,8a-hexahydronaphthalen-1-yl]-3,5-dihydroxyheptanoic acid
  Canonical SMILES: CCC(C)C(=O)OC1CC(C=C2C1C(C(C=C2)C)CCC(CC(CC(=O)O)O)O)C
  InChI: InChI=1S/C24H38O6/c1-5-15(3)24(29)30-21-11-14(2)10-17-7-6-16(4)20(23(17)21)9-8-18(25)12-19(26)13-22(27)28/h6-7,10,14-16,18-21,23,25-26H,5,8-9,11-13H2,1-4H3,(H,27,28)/t14-,15-,16-,18+,19+,20-,21-,23-/m0/s1
  InChIKey: QLJODMDSTUBWDW-BXMDZJJMSA-N
• Cross-matching ID:
  PubChem CID: 64727
  ChEBI ID: CHEMBL82985
  CAS Number: 75225-51-3
  UNII: 5CLV35Y90C
  DrugBank ID: DB03785
  VARIDT ID: DR01679
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Molecular Interaction Atlas of This Drug

Drug Transporter (DTP)

DTP Name	DTP ID	UniProt ID	MOA	REF
P-glycoprotein 1 (ABCB1)	DTUGYRD	MDR1_HUMAN	Substrate	[1]

References

• [1] Human intestinal transporter database: QSAR modeling and virtual profiling of drug uptake, efflux and interactions. Pharm Res. 2013 Apr;30(4):996-1007.