Details of the Drug

General Information of Drug (ID: DMZ3EA1)

Drug Name

N,N-diethyl estrone-16-methyl carboxamide

Synonyms

SCHEMBL12379552

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)

383.5

Logarithm of the Partition Coefficient (xlogp)

3.3

Rotatable Bond Count (rotbonds)

4

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C24H33NO3
IUPAC Name: N,N-diethyl-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: CCN(CC)C(=O)CC1CC2C3CCC4=C(C3CC[C@@]2(C1=O)C)C=CC(=C4)O
InChI: InChI=1S/C24H33NO3/c1-4-25(5-2)22(27)14-16-13-21-20-8-6-15-12-17(26)7-9-18(15)19(20)10-11-24(21,3)23(16)28/h7,9,12,16,19-21,26H,4-6,8,10-11,13-14H2,1-3H3/t16?,19?,20?,21?,24-/m0/s1
InChIKey: NUYXZZNRVPOMFS-HEYBVSAXSA-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.