Details of the Drug

General Information of Drug (ID: DMFSW5M)

Drug Name

N-isopropyl estradiol-16-carboxamide

Synonyms

SCHEMBL12379487

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)

357.5

Logarithm of the Partition Coefficient (xlogp)

4.3

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C22H31NO3
IUPAC Name: (13S,17S)-3,17-dihydroxy-13-methyl-N-propan-2-yl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-16-carboxamide
Canonical SMILES: CC(C)NC(=O)C1CC2C3CCC4=C(C3CC[C@@]2([C@H]1O)C)C=CC(=C4)O
InChI: InChI=1S/C22H31NO3/c1-12(2)23-21(26)18-11-19-17-6-4-13-10-14(24)5-7-15(13)16(17)8-9-22(19,3)20(18)25/h5,7,10,12,16-20,24-25H,4,6,8-9,11H2,1-3H3,(H,23,26)/t16?,17?,18?,19?,20-,22-/m0/s1
InChIKey: MIXZPWBCEXVAQM-GFEBWMDQSA-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.