Details of the Drug

General Information of Drug (ID: DMS7PL3)

Drug Name

16-isobutylidene-estrone

Synonyms

16-isobutylidene-estrone

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)

324.5

Logarithm of the Partition Coefficient (xlogp)

4.7

Rotatable Bond Count (rotbonds)

1

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

2

Chemical Identifiers

Formula: C22H28O2
IUPAC Name: (8R,9S,13S,14S,16E)-3-hydroxy-13-methyl-16-(2-methylpropylidene)-6,7,8,9,11,12,14,15-octahydrocyclopenta[a]phenanthren-17-one
Canonical SMILES: CC(C)/C=C/1\\C[C@H]2[C@@H]3CCC4=C([C@H]3CC[C@@]2(C1=O)C)C=CC(=C4)O
InChI: InChI=1S/C22H28O2/c1-13(2)10-15-12-20-19-6-4-14-11-16(23)5-7-17(14)18(19)8-9-22(20,3)21(15)24/h5,7,10-11,13,18-20,23H,4,6,8-9,12H2,1-3H3/b15-10+/t18-,19-,20+,22+/m1/s1
InChIKey: PTANBYHUNIXKEU-HDLVZFDGSA-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.