Details of the Drug

General Information of Drug (ID: DMM4HXK)

Drug Name

2-methylsulfanylestradiol 3,17-O,O-bis-sulfamate

Synonyms

CHEMBL219273; 2-methylsulfanylestradiol 3,17-O,O-bis-sulfamate

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)

476.6

Logarithm of the Partition Coefficient (xlogp)

3.1

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

2

Hydrogen Bond Acceptor Count (hbondacc)

9

Chemical Identifiers

Formula: C19H28N2O6S3
IUPAC Name: [(8R,9S,13S,14S,17S)-13-methyl-2-methylsulfanyl-3-sulfamoyloxy-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)SC)OS(=O)(=O)N
InChI: InChI=1S/C19H28N2O6S3/c1-19-8-7-12-13(15(19)5-6-18(19)27-30(21,24)25)4-3-11-9-16(26-29(20,22)23)17(28-2)10-14(11)12/h9-10,12-13,15,18H,3-8H2,1-2H3,(H2,20,22,23)(H2,21,24,25)/t12-,13+,15-,18-,19-/m0/s1
InChIKey: DWVUBFTWKROFPD-SSTWWWIQSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

The Studied Disease

Discovery agent

ICD Disease Classification

N.A.

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Steryl-sulfatase (STS)	DTT	STS	1.80E-38	-0.79	-1.15

Molecular Expression Atlas (MEA)

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References

1	2-substituted estradiol bis-sulfamates, multitargeted antitumor agents: synthesis, in vitro SAR, protein crystallography, and in vivo activity. J Med Chem. 2006 Dec 28;49(26):7683-96.