Details of the Drug

General Information of Drug (ID: DMYNKLR)

Drug Name

Allyl 4-(aminosulfonyl)benzoate

Synonyms

CHEMBL381455; 103204-31-5; Benzoic acid, 4-(aminosulfonyl)-, 2-propenyl ester; allyl 4-(aminosulfonyl)benzoate; ACMC-20m632; SCHEMBL6705334; CTK0G7183; DTXSID90468211; VWKMDRWBZTWKNM-UHFFFAOYSA-N; BDBM50175049; 4-Sulfamoyl-benzoic acid allyl ester

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)

241.27

Topological Polar Surface Area (xlogp)

1.3

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C10H11NO4S
IUPAC Name: prop-2-enyl 4-sulfamoylbenzoate
Canonical SMILES: C=CCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N
InChI: InChI=1S/C10H11NO4S/c1-2-7-15-10(12)8-3-5-9(6-4-8)16(11,13)14/h2-6H,1,7H2,(H2,11,13,14)
InChIKey: VWKMDRWBZTWKNM-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 11536043
CAS Number: 103204-31-5
TTD ID: D05NAR

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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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	Synthesis and structure-activity relationships of novel benzene sulfonamides with potent binding affinity for bovine carbonic anhydrase II. Bioorg Med Chem Lett. 2005 Dec 15;15(24):5429-33.
2	Carbonic anhydrase inhibitors: inhibition of mammalian isoforms I-XIV with a series of substituted phenols including paracetamol and salicylic acid. Bioorg Med Chem. 2008 Aug 1;16(15):7424-8.
3	Sulfonamide linked neoglycoconjugates--a new class of inhibitors for cancer-associated carbonic anhydrases. J Med Chem. 2010 Apr 8;53(7):2913-26.
4	Carbonic anhydrase inhibitors. Inhibition studies of a coral secretory isoform by sulfonamides. Bioorg Med Chem. 2009 Jul 15;17(14):5054-8.
5	Localization of diuretic effects along the loop of Henle: an in vivo microperfusion study in rats. Clin Sci (Lond). 2000 Apr;98(4):481-8.
6	The Protein Data Bank. Nucleic Acids Res. 2000 Jan 1;28(1):235-42.
7	Selective effect of thiazides on the human osteoblast-like cell line MG-63. Kidney Int. 1996 Nov;50(5):1476-82.
8	Inhibition of carbonic anhydrases I and II by N-unsubstituted carbamate esters. J Biol Chem. 1992 Dec 15;267(35):25044-50.
9	Nature of the inhibition of carbonic anhydrase by acetazolamide and benzthiazide. J Pharmacol Exp Ther. 1961 Mar;131:271-4.
10	Carbonic anhydrase inhibitors. Antioxidant polyphenols effectively inhibit mammalian isoforms I-XV. Bioorg Med Chem Lett. 2010 Sep 1;20(17):5050-3.