Details of the Drug

General Information of Drug (ID: DM6DEZ4)

Drug Name

N-(1'-Phenyl-ethyl) estradiol-16-carboxamide

Synonyms

SCHEMBL12379495

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): 1

Molecular Weight (mw)

419.6

Logarithm of the Partition Coefficient (xlogp)

5.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C27H33NO3
IUPAC Name: (13S,17S)-3,17-dihydroxy-13-methyl-N-(1-phenylethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide
Canonical SMILES: CC(C1=CC=CC=C1)NC(=O)C2CC3C4CCC5=C(C4CC[C@@]3([C@H]2O)C)C=CC(=C5)O
InChI: InChI=1S/C27H33NO3/c1-16(17-6-4-3-5-7-17)28-26(31)23-15-24-22-10-8-18-14-19(29)9-11-20(18)21(22)12-13-27(24,2)25(23)30/h3-7,9,11,14,16,21-25,29-30H,8,10,12-13,15H2,1-2H3,(H,28,31)/t16?,21?,22?,23?,24?,25-,27-/m0/s1
InChIKey: NLFQZGZNWSXJNG-CDPVEVCASA-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.