Details of the Drug

General Information of Drug (ID: DMWJNV5)

Drug Name

16-beta-ethoxymethyl-estrone

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)

328.4

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C21H28O3
IUPAC Name: (13S,16R)-16-(ethoxymethyl)-3-hydroxy-13-methyl-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-17-one
Canonical SMILES: CCOC[C@H]1CC2C3CCC4=C(C3CC[C@@]2(C1=O)C)C=CC(=C4)O
InChI: InChI=1S/C21H28O3/c1-3-24-12-14-11-19-18-6-4-13-10-15(22)5-7-16(13)17(18)8-9-21(19,2)20(14)23/h5,7,10,14,17-19,22H,3-4,6,8-9,11-12H2,1-2H3/t14-,17?,18?,19?,21+/m1/s1
InChIKey: UOFWRCJSMZKWLE-NCHCSYJDSA-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]

------------------------------------------------------------------------------------

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.