Details of the Drug

General Information of Drug (ID: DM31CZK)

• Drug Name: NSC-94891
• Synonyms: NSC-94891; CHEMBL574960; AC1L668K; CTK7H3473; BDBM50298485

Indication

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

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 0:
  Molecular Weight (mw); 302.4
  Logarithm of the Partition Coefficient (xlogp); 2.4
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 0
  Hydrogen Bond Acceptor Count (hbondacc); 3
• Chemical Identifiers:
  Formula: C19H26O3
  IUPAC Name: (2S,5S,9S,10R,11R)-1,5,11-trimethyl-17-oxatetracyclo[10.4.1.02,10.05,9]heptadec-12-ene-6,14-dione
  Canonical SMILES: C[C@@H]1[C@H]2[C@@H]3CCC(=O)[C@]3(CC[C@@H]2C4(CCC(=O)C=C1O4)C)C
  InChI: InChI=1S/C19H26O3/c1-11-15-10-12(20)6-9-19(3,22-15)14-7-8-18(2)13(17(11)14)4-5-16(18)21/h10-11,13-14,17H,4-9H2,1-3H3/t11-,13-,14-,17-,18-,19?/m0/s1
  InChIKey: PCQJXIDDNRAKDR-HXWRFABVSA-N
• Cross-matching ID:
  PubChem CID: 261861
  TTD ID: D0P5ZV

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[1]

References

• [1] An efficient steroid pharmacophore-based strategy to identify new aromatase inhibitors. Eur J Med Chem. 2009 Oct;44(10):4121-7.