4-(2-(1H-benzo[d]imidazol-1-yl)acetyl)-2-chlorobenzenesulfonamide

ID: ALA3798446

Chembl Id: CHEMBL3798446

PubChem CID: 127047846

Max Phase: Preclinical

Molecular Formula: C15H12ClN3O3S

Molecular Weight: 349.80

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  NS(=O)(=O)c1ccc(C(=O)Cn2cnc3ccccc32)cc1Cl

Standard InChI:  InChI=1S/C15H12ClN3O3S/c16-11-7-10(5-6-15(11)23(17,21)22)14(20)8-19-9-18-12-3-1-2-4-13(12)19/h1-7,9H,8H2,(H2,17,21,22)

Standard InChI Key:  SWJLGRBJIPSPCI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3798446

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 349.80

Molecular Weight (Monoisotopic): 349.0288

AlogP: 2.22

#Rotatable Bonds: 4

Polar Surface Area: 95.05

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.80

CX Basic pKa: 5.56

CX LogP: 1.93

CX LogD: 1.91

Aromatic Rings: 3

Heavy Atoms: 23

QED Weighted: 0.73

Np Likeness Score: -2.01

References

1. Talibov VO, Linkuvienė V, Matulis D, Danielson UH..  (2016)  Kinetically Selective Inhibitors of Human Carbonic Anhydrase Isozymes I, II, VII, IX, XII, and XIII.,  59  (5): [PMID:26805033] [10.1021/acs.jmedchem.5b01723]

2. Linkuvienė V, Talibov VO, Danielson UH, Matulis D..  (2018)  Introduction of Intrinsic Kinetics of Protein-Ligand Interactions and Their Implications for Drug Design.,  61  (6): [PMID:29466001] [10.1021/acs.jmedchem.7b01408]

Source

Source(1):

• Scientific Literature