Details of the Drug

General Information of Drug (ID: DMVKW0N)

Drug Name

Coumate

Indication

Disease Entry	ICD 11	Status	REF
Breast cancer	2C60-2C65	Phase 2	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

255.25

Logarithm of the Partition Coefficient (xlogp)

1.1

Rotatable Bond Count (rotbonds)

2

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C10H9NO5S
IUPAC Name: (4-methyl-2-oxochromen-7-yl) sulfamate
Canonical SMILES: CC1=CC(=O)OC2=C1C=CC(=C2)OS(=O)(=O)N
InChI: InChI=1S/C10H9NO5S/c1-6-4-10(12)15-9-5-7(2-3-8(6)9)16-17(11,13)14/h2-5H,1H3,(H2,11,13,14)
InChIKey: UFGBGFMPBMEVMI-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Aromatase (CYP19A1)	TTSZLWK	CP19A_HUMAN	Inhibitor	[2]
Carbonic anhydrase (CA)	TTUNARX	NOUNIPROTAC	Inhibitor	[3]
Carbonic anhydrase I (CA-I)	TTHQPL7	CAH1_HUMAN	Inhibitor	[3]
Carbonic anhydrase II (CA-II)	TTANPDJ	CAH2_HUMAN	Inhibitor	[3]
Carbonic anhydrase IV (CA-IV)	TTZHA0O	CAH4_HUMAN	Inhibitor	[3]
Carbonic anhydrase IX (CA-IX)	TT2LVK8	CAH9_HUMAN	Inhibitor	[3]
Carbonic anhydrase VI (CA-VI)	TTCFSPE	CAH6_HUMAN	Inhibitor	[3]
Carbonic anhydrase XII (CA-XII)	TTSYM0R	CAH12_HUMAN	Inhibitor	[3]
Carbonic anhydrase XIV (CA-XIV)	TTEYTKG	CAH14_HUMAN	Inhibitor	[3]
Steryl-sulfatase (STS)	TTHM0R1	STS_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

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Molecular Expression Atlas of This Drug

ICD Disease Classification

02 Neoplasm

Disease Class

ICD-11: 2C82 Prostate cancer

The Studied Tissue

Breast tissue

The Studied Disease

Breast cancer [ICD-11:2C82]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Carbonic anhydrase IV (CA-IV)	DTT	CA4	1.58E-77	-2.02	-1.77
Carbonic anhydrase XII (CA-XII)	DTT	CA12	3.29E-21	1.27	1.02
Carbonic anhydrase I (CA-I)	DTT	CA1	5.23E-14	-0.11	-0.41
Steryl-sulfatase (STS)	DTT	STS	1.80E-38	-0.79	-1.15
Carbonic anhydrase XIV (CA-XIV)	DTT	CA14	5.79E-07	-0.09	-0.16
Carbonic anhydrase VI (CA-VI)	DTT	CA6	3.64E-10	-0.17	-0.37
Carbonic anhydrase II (CA-II)	DTT	CA2	7.95E-08	0.52	0.33
Carbonic anhydrase IX (CA-IX)	DTT	CA9	1.12E-10	-0.03	-0.09

Molecular Expression Atlas (MEA)

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References

1	Irosustat: a first-generation steroid sulfatase inhibitor in breast cancer. Expert Rev Anticancer Ther. 2011 Feb;11(2):179-83.
2	Highly potent first examples of dual aromatase-steroid sulfatase inhibitors based on a biphenyl template. J Med Chem. 2010 Mar 11;53(5):2155-70.
3	Carbonic anhydrase inhibitors. Interaction of the antitumor sulfamate EMD 486019 with twelve mammalian carbonic anhydrase isoforms: Kinetic and X-r... Bioorg Med Chem Lett. 2008 Aug 1;18(15):4282-6.