Details of the Drug

General Information of Drug (ID: DMM9526)

Drug Name

N-ethyl estrone-16-methyl carboxamide

Synonyms

SCHEMBL12379557

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)

355.5

Topological Polar Surface Area (xlogp)

2.8

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C22H29NO3
IUPAC Name: N-ethyl-2-[(13S)-3-hydroxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-16-yl]acetamide
Canonical SMILES: CCNC(=O)CC1CC2C3CCC4=C(C3CC[C@@]2(C1=O)C)C=CC(=C4)O
InChI: InChI=1S/C22H29NO3/c1-3-23-20(25)12-14-11-19-18-6-4-13-10-15(24)5-7-16(13)17(18)8-9-22(19,2)21(14)26/h5,7,10,14,17-19,24H,3-4,6,8-9,11-12H2,1-2H3,(H,23,25)/t14?,17?,18?,19?,22-/m0/s1
InChIKey: DGCNLEJTGGXFLE-SSBKPBJFSA-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.
2	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.
3	How many drug targets are there Nat Rev Drug Discov. 2006 Dec;5(12):993-6.
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.