Details of the Drug

General Information of Drug (ID: DMD6L7C)

Drug Name

2-methoxyestrrone-3-O-sulfamate

Synonyms

CHEMBL372231; 2-MeOEMATE; 2-methoxyestrrone-3-O-sulfamate; 2-methoxyestrone sulfamate; SCHEMBL307890; BTQHAWWINOTNQQ-QPWUGHHJSA-N; BDBM50171450; 2-methoxy-17-oxo-estra-1,3,5(10)-trien-3-yl sulfamate; (8R,9S,13S,14S)-2-Methoxy-13-methyl-17-oxo-7,8,9,11,12,13,14,15,16,17-decahydro-6H-cyclopenta[a]phenanthrene-3-sulfonic acid amide

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)

379.5

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

3

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C19H25NO5S
IUPAC Name: [(8R,9S,13S,14S)-2-methoxy-13-methyl-17-oxo-7,8,9,11,12,14,15,16-octahydro-6H-cyclopenta[a]phenanthren-3-yl] sulfamate
Canonical SMILES: C[C@]12CC[C@H]3[C@H]([C@@H]1CCC2=O)CCC4=CC(=C(C=C34)OC)OS(=O)(=O)N
InChI: InChI=1S/C19H25NO5S/c1-19-8-7-12-13(15(19)5-6-18(19)21)4-3-11-9-17(25-26(20,22)23)16(24-2)10-14(11)12/h9-10,12-13,15H,3-8H2,1-2H3,(H2,20,22,23)/t12-,13+,15-,19-/m0/s1
InChIKey: BTQHAWWINOTNQQ-QPWUGHHJSA-N

Cross-matching ID

PubChem CID: 9842809
TTD ID: D09PUF

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Aromatase (CYP19A1)	OTZ6XF74	CP19A_HUMAN	Gene/Protein Processing	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

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
Carbonic anhydrase II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

References

1	Structure-activity relationships of C-17 cyano-substituted estratrienes as anticancer agents. J Med Chem. 2008 Mar 13;51(5):1295-308.
2	Regulation of aromatase activity by cytokines, PGE2 and 2-methoxyoestrone-3-O-sulphamate in fibroblasts derived from normal and malignant breast tissues. J Steroid Biochem Mol Biol. 2005 Feb;94(1-3):167-72.