Details of the Drug

General Information of Drug (ID: DM7XIK5)

Drug Name

N-methyl estrone-16-methyl carboxamide

Synonyms

SCHEMBL12379562

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)

341.4

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H27NO3
IUPAC Name: 2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]-N-methylacetamide
Canonical SMILES: C[C@]12CCC3C(C1CC(C2=O)CC(=O)NC)CCC4=C3C=CC(=C4)O
InChI: InChI=1S/C21H27NO3/c1-21-8-7-16-15-6-4-14(23)9-12(15)3-5-17(16)18(21)10-13(20(21)25)11-19(24)22-2/h4,6,9,13,16-18,23H,3,5,7-8,10-11H2,1-2H3,(H,22,24)/t13?,16?,17?,18?,21-/m0/s1
InChIKey: VGAXMSUTCOBBFZ-XMTGCZIPSA-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.