Details of the Drug

General Information of Drug (ID: DMIBKNZ)

Drug Name

2-methoxyestradiol-17-O-sulfamate

Synonyms

CHEMBL374721; 2-methoxyestradiol 17-O-sulfamate; (13alpha,14beta,17alpha)-3-Hydroxy-2-Methoxyestra-1,3,5(10)-Trien-17-Yl Sulfamate; 2-methoxyestradiol-17-O-sulfamate; 2x7s; BDBM50200940

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)

381.5

Logarithm of the Partition Coefficient (xlogp)

3.4

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H27NO5S
IUPAC Name: [(8R,9S,13S,14S,17S)-3-hydroxy-2-methoxy-13-methyl-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
Canonical SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CC[C@@H]2OS(=O)(=O)N)CCC4=CC(=C(C=C34)OC)O
InChI: InChI=1S/C19H27NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)25-26(20,22)23)4-3-11-9-16(21)17(24-2)10-14(11)12/h9-10,12-13,15,18,21H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,18-,19-/m0/s1
InChIKey: AOEHUXLJSHGXHN-SSTWWWIQSA-N