Details of the Drug

General Information of Drug (ID: DMKUGH1)

• Drug Name: 17-METHYL-17-ALPHA-DIHYDROEQUILENIN
• Synonyms: 17-Methyl-17-Alpha-Dihydroequilenin; 2b1z; ZINC5048688; DB06871; 17beta-Methyl-17alpha-dihydroequilenin; 17M; (13alpha,17beta)-17-methylestra-1(10),2,4,6,8-pentaene-3,17-diol

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); 282.4
  Logarithm of the Partition Coefficient (xlogp); 4
  Rotatable Bond Count (rotbonds); 0
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 2
• Chemical Identifiers:
  Formula: C19H22O2
  IUPAC Name: (13S,14S,17R)-13,17-dimethyl-12,14,15,16-tetrahydro-11H-cyclopenta[a]phenanthrene-3,17-diol
  Canonical SMILES: C[C@]12CCC3=C([C@@H]1CC[C@@]2(C)O)C=CC4=C3C=CC(=C4)O
  InChI: InChI=1S/C19H22O2/c1-18-9-7-15-14-6-4-13(20)11-12(14)3-5-16(15)17(18)8-10-19(18,2)21/h3-6,11,17,20-21H,7-10H2,1-2H3/t17-,18-,19+/m0/s1
  InChIKey: FQMQOMRDADWGJJ-GBESFXJTSA-N
• Cross-matching ID:
  PubChem CID: 9549180
  CAS Number: 1011733-40-6
  UNII: ZP488KVU9Q
  DrugBank ID: DB06871
  TTD ID: D08JCJ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Estrogen receptor (ESR)	TTZAYWL	ESR1_HUMAN	Inhibitor	[1]

References

• [1] The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.