Details of the Drug

General Information of Drug (ID: DM769YQ)

• Drug Name: PMID7932551C9
• Synonyms: (3alpha,5beta,12alpha,17xi)-3-hydroxy-21-[(2R,4R)-4-hydroxy-6-oxotetrahydro-2H-pyran-2-yl]pregnan-12-yl (2S)-2-methylbutanoate; GTPL3030; BDBM50037255

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 518.7
  Logarithm of the Partition Coefficient (xlogp); 6.4
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C31H50O6
  IUPAC Name: [(3R,5R,8R,9S,10S,12S,13R,14S)-3-hydroxy-17-[2-[(2R,4R)-4-hydroxy-6-oxooxan-2-yl]ethyl]-10,13-dimethyl-2,3,4,5,6,7,8,9,11,12,14,15,16,17-tetradecahydro-1H-cyclopenta[a]phenanthren-12-yl] (2S)-2-methylbutanoate
  Canonical SMILES: CC[C@H](C)C(=O)O[C@H]1C[C@H]2[C@@H](CC[C@H]3[C@@]2(CC[C@H](C3)O)C)[C@H]4[C@]1(C(CC4)CC[C@@H]5C[C@H](CC(=O)O5)O)C
  InChI: InChI=1S/C31H50O6/c1-5-18(2)29(35)37-27-17-26-24(10-7-20-14-21(32)12-13-30(20,26)3)25-11-8-19(31(25,27)4)6-9-23-15-22(33)16-28(34)36-23/h18-27,32-33H,5-17H2,1-4H3/t18-,19?,20+,21+,22+,23+,24-,25-,26-,27-,30-,31+/m0/s1
  InChIKey: CFMOEGAYJQXZMT-UQTJVAAQSA-N
• Cross-matching ID:
  PubChem CID: 11756374
  TTD ID: D0K1MB

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
HMG-CoA reductase (HMGCR)	TTPADOQ	HMDH_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• The Studied Disease: Discovery agent
• ICD Disease Classification: N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
HMG-CoA reductase (HMGCR)	DTT	HMGCR	1.01E-05	0.65	1.53

References

• [1] Synthesis and biological activity of bile acid-derived HMG-CoA reductase inhibitors. The role of 21-methyl in recognition of HMG-CoA reductase and the ileal bile acid transport system. J Med Chem. 1994 Sep 30;37(20):3240-6.