Details of the Drug

General Information of Drug (ID: DM9PT03)

Drug Name

Equilin

Synonyms

equilin; 7-Dehydroestrone; 474-86-2; Dihydroequilenin; 3-HYDROXYESTRA-1,3,5(10),7-TETRAEN-17-ONE; 1,3,5,7-Estratetraen-3-ol-17-one; Equilin [USP]; UNII-08O86EX0J4; MLS000028624; CHEBI:42309; WKRLQDKEXYKHJB-HFTRVMKXSA-N; 08O86EX0J4; Equilin (USP); SMR000058656; 3-hydroxy-estra-1,3,5(10),7tetraen-17-one; Estra-1,3,5(10),7-tetraen-17-one,3-hydroxy-; CCRIS 9074; EINECS 207-488-6; NSC 10971; BRN 2624302; (9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one

Indication

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

Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

268.3

Topological Polar Surface Area (xlogp)

2.9

Rotatable Bond Count (rotbonds)

Hydrogen Bond Donor Count (hbonddonor)

Hydrogen Bond Acceptor Count (hbondacc)

ADMET Property

Absorption: The drug is well absorbed [2]
Metabolism: The drug is metabolized via the hepatic [2]

Chemical Identifiers

Formula: C18H20O2
IUPAC Name: (9S,13S,14S)-3-hydroxy-13-methyl-9,11,12,14,15,16-hexahydro-6H-cyclopenta[a]phenanthren-17-one
Canonical SMILES: C[C@]12CC[C@H]3C(=CCC4=C3C=CC(=C4)O)[C@@H]1CCC2=O
InChI: InChI=1S/C18H20O2/c1-18-9-8-14-13-5-3-12(19)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3-5,10,14,16,19H,2,6-9H2,1H3/t14-,16+,18+/m1/s1
InChIKey: WKRLQDKEXYKHJB-HFTRVMKXSA-N

Cross-matching ID

PubChem CID: 223368
ChEBI ID: CHEBI:42309
CAS Number: 474-86-2
DrugBank ID: DB02187
TTD ID: D0R6DT

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Estradiol 17 beta-dehydrogenase 1 (17-beta-HSD1)	TTIWB6L	DHB1_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
2	FDA approval: ado-trastuzumab emtansine for the treatment of patients with HER2-positive metastatic breast cancer. Clin Cancer Res. 2014 Sep 1;20(17):4436-41.
3	Discovery of nonsteroidal 17beta-hydroxysteroid dehydrogenase 1 inhibitors by pharmacophore-based screening of virtual compound libraries. J Med Chem. 2008 Jul 24;51(14):4188-99.
4	Substituted 6-phenyl-2-naphthols. Potent and selective nonsteroidal inhibitors of 17beta-hydroxysteroid dehydrogenase type 1 (17beta-HSD1): design,... J Med Chem. 2008 Aug 14;51(15):4685-98.
5	Design, synthesis, and biological evaluation of (hydroxyphenyl)naphthalene and -quinoline derivatives: potent and selective nonsteroidal inhibitors... J Med Chem. 2008 Apr 10;51(7):2158-69.
6	New insights into the SAR and binding modes of bis(hydroxyphenyl)thiophenes and -benzenes: influence of additional substituents on 17beta-hydroxyst... J Med Chem. 2009 Nov 12;52(21):6724-43.