Details of the Drug

General Information of Drug (ID: DMPBE5H)

Drug Name

6-oxo-16-formyl-estrone

Synonyms

CHEMBL202432

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)

312.4

Topological Polar Surface Area (xlogp)

2.9

Rotatable Bond Count (rotbonds)

0

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

4

Chemical Identifiers

Formula: C19H20O4
IUPAC Name: (13S,16Z)-3-hydroxy-16-(hydroxymethylidene)-13-methyl-8,9,11,12,14,15-hexahydro-7H-cyclopenta[a]phenanthrene-6,17-dione
Canonical SMILES: C[C@]12CCC3C(C1C/C(=C/O)/C2=O)CC(=O)C4=C3C=CC(=C4)O
InChI: InChI=1S/C19H20O4/c1-19-5-4-13-12-3-2-11(21)7-15(12)17(22)8-14(13)16(19)6-10(9-20)18(19)23/h2-3,7,9,13-14,16,20-21H,4-6,8H2,1H3/b10-9-/t13?,14?,16?,19-/m0/s1
InChIKey: ZRLTUTFRAVMGPJ-SSNSBQRSSA-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.