Details of the Drug

General Information of Drug (ID: DMC10DR)

Drug Name
2-ethylestradiol 3,17-O,O-bis-sulfamate
Synonyms
2-ethylestradiol-3,17-O,O-bis-sulfamate; CHEMBL425287; (9beta,13alpha,14beta,17alpha)-2-Ethylestra-1(10),2,4-Triene-3,17-Diyl Disulfamate; 2-ethyloestradiol-bis-sulfamate; 3oik; WZB; 2x7t; 2-EbM; SCHEMBL3690812; BDBM50200941; LS-193106; 2-Ethyl-3,17beta-bis(sulfamoyloxy)estra-1,3,5(10)-triene; Estra-1,3,5(10)-triene-3,17-diol, 2-ethyl-, disulfamate, (17beta)-
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) 458.6
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C20H30N2O6S2
IUPAC Name
[(8R,9S,13S,14S,17S)-2-ethyl-13-methyl-3-sulfamoyloxy-6,7,8,9,11,12,14,15,16,17-decahydrocyclopenta[a]phenanthren-17-yl] sulfamate
Canonical SMILES
CCC1=C(C=C2CC[C@@H]3[C@@H](C2=C1)CC[C@]4([C@H]3CC[C@@H]4OS(=O)(=O)N)C)OS(=O)(=O)N
InChI
InChI=1S/C20H30N2O6S2/c1-3-12-10-16-13(11-18(12)27-29(21,23)24)4-5-15-14(16)8-9-20(2)17(15)6-7-19(20)28-30(22,25)26/h10-11,14-15,17,19H,3-9H2,1-2H3,(H2,21,23,24)(H2,22,25,26)/t14-,15+,17-,19-,20-/m0/s1
InChIKey
LDOGEZTUWBORPG-SSGANFLRSA-N
Cross-matching ID
PubChem CID
11583423
ChEBI ID
CHEMBL425287
CAS Number
556813-12-8
TTD ID
D0N8VZ
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Steryl-sulfatase (STS) TTHM0R1 STS_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

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) Jump to Detail Molecular Expression Atlas of This Drug

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.