Details of the Drug

General Information of Drug (ID: DMTD5AO)

Drug Name

16-(pyridin-3-yl)methyl-estradiol

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)

363.5

Logarithm of the Partition Coefficient (xlogp)

4.8

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C24H29NO2
IUPAC Name: (13S,16R,17S)-13-methyl-16-(pyridin-3-ylmethyl)-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthrene-3,17-diol
Canonical SMILES: C[C@]12CCC3C(C1C[C@@H]([C@@H]2O)CC4=CN=CC=C4)CCC5=C3C=CC(=C5)O
InChI: InChI=1S/C24H29NO2/c1-24-9-8-20-19-7-5-18(26)12-16(19)4-6-21(20)22(24)13-17(23(24)27)11-15-3-2-10-25-14-15/h2-3,5,7,10,12,14,17,20-23,26-27H,4,6,8-9,11,13H2,1H3/t17-,20?,21?,22?,23-,24-/m0/s1
InChIKey: QLYAKILKANOLBC-ZCTINNFXSA-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.