Details of the Drug

General Information of Drug (ID: DMFQX1U)

Drug Name

EMATE

Synonyms

Emate compound; Estrone 3-O-Sulfamate; EMATE; Estrone-3-O-sulfamate; Oestrone-3-O-sulphamate; 148672-09-7; Estra-1,3,5(10)-trien-17-one-3-sulfamate; CHEMBL122708; 3-((Aminosulfonyl)oxy)estra-1,3,5(10)-trien-17-one; C18H23NO4S; 3-[(Aminosulfonyl)oxy]estra-1,3,5(10)-trien-17-one; Estra-1,3,5(10)-trien-17-one, 3-((aminosulfonyl)oxy)-; Estrone Sulfamate; estrone3-O-sulfamate; NSC685426; Estrone O-Sulfamate; Estrone 3-Sulfamate; AC1L2SFZ; SCHEMBL305660; CTK8F0296; RVKFQAJIXCZXQY-CBZIJGRNSA-N; ZINC5832614; BDBM50134329; AKOS030241107

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)

349.4

Logarithm of the Partition Coefficient (xlogp)

2.4

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C18H23NO4S
IUPAC Name: [(8R,9S,13S,14S)-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=C3C=CC(=C4)OS(=O)(=O)N
InChI: InChI=1S/C18H23NO4S/c1-18-9-8-14-13-5-3-12(23-24(19,21)22)10-11(13)2-4-15(14)16(18)6-7-17(18)20/h3,5,10,14-16H,2,4,6-9H2,1H3,(H2,19,21,22)/t14-,15-,16+,18+/m1/s1
InChIKey: RVKFQAJIXCZXQY-CBZIJGRNSA-N

Cross-matching ID

PubChem CID: 127676
CAS Number: 148672-09-7
TTD ID: D0R7QY

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	[2]
Steryl-sulfatase (STS)	TTHM0R1	STS_HUMAN	Inhibitor	[1]

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Drug Off-Target (DOT)

DOT Name	DOT ID	UniProt ID	Interaction	REF
Apoptosis regulator Bcl-2 (BCL2)	OT9DVHC0	BCL2_HUMAN	Post-Translational Modifications	[3]
Cellular tumor antigen p53 (TP53)	OTIE1VH3	P53_HUMAN	Gene/Protein Processing	[3]

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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
Steryl-sulfatase (STS)	DTT	STS	1.80E-38	-0.79	-1.15
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	Thiosemicarbazones of formyl benzoic acids as novel potent inhibitors of estrone sulfatase. J Med Chem. 2007 Jul 26;50(15):3661-6.
2	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.
3	Inhibition of in vitro angiogenesis by 2-methoxy- and 2-ethyl-estrogen sulfamates. Int J Cancer. 2004 Apr 20;109(4):533-40. doi: 10.1002/ijc.20045.