Details of the Drug

General Information of Drug (ID: DMXTLJE)

Drug Name

Ethyl estrone-16-methylcarboxylate

Synonyms

SCHEMBL12379501

Indication

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

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

356.5

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C22H28O4
IUPAC Name: ethyl 2-[(8R,9S,13S,14S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetate
Canonical SMILES: CCOC(=O)CC1C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2(C1=O)C)C=CC(=C4)O
InChI: InChI=1S/C22H28O4/c1-3-26-20(24)12-14-11-19-18-6-4-13-10-15(23)5-7-16(13)17(18)8-9-22(19,2)21(14)25/h5,7,10,14,17-19,23H,3-4,6,8-9,11-12H2,1-2H3/t14?,17-,18-,19+,22+/m1/s1
InChIKey: SRWMNPAYNHYCEU-LRHWGCDKSA-N

Cross-matching ID

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)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Modification of estrone at the 6, 16, and 17 positions: novel potent inhibitors of 17beta-hydroxysteroid dehydrogenase type 1. J Med Chem. 2006 Feb 23;49(4):1325-45.