Details of the Drug

General Information of Drug (ID: DMNUAB9)

Drug Name

1-pentenyl-4-(aminosulfonyl)benzoate

Synonyms

CHEMBL200074; 1-pentenyl-4-(aminosulfonyl)benzoate

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)

269.32

Logarithm of the Partition Coefficient (xlogp)

2.3

Rotatable Bond Count (rotbonds)

7

Hydrogen Bond Donor Count (hbonddonor)

1

Hydrogen Bond Acceptor Count (hbondacc)

5

Chemical Identifiers

Formula: C12H15NO4S
IUPAC Name: pent-4-enyl 4-sulfamoylbenzoate
Canonical SMILES: C=CCCCOC(=O)C1=CC=C(C=C1)S(=O)(=O)N
InChI: InChI=1S/C12H15NO4S/c1-2-3-4-9-17-12(14)10-5-7-11(8-6-10)18(13,15)16/h2,5-8H,1,3-4,9H2,(H2,13,15,16)
InChIKey: IEMQKTRDDVFPKZ-UHFFFAOYSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

Molecular Interaction Atlas (MIA)

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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)

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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.