5-(3-chloro-2-methylphenyl)-N-(4-sulfamoylphenyl)furan-2-carboxamide

ID: ALA3752265

Chembl Id: CHEMBL3752265

PubChem CID: 1348122

Max Phase: Preclinical

Molecular Formula: C18H15ClN2O4S

Molecular Weight: 390.85

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(Cl)cccc1-c1ccc(C(=O)Nc2ccc(S(N)(=O)=O)cc2)o1

Standard InChI:  InChI=1S/C18H15ClN2O4S/c1-11-14(3-2-4-15(11)19)16-9-10-17(25-16)18(22)21-12-5-7-13(8-6-12)26(20,23)24/h2-10H,1H3,(H,21,22)(H2,20,23,24)

Standard InChI Key:  LXVJPLXSANONIL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3752265

   Cambridge id 6266179

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: 390.85

Molecular Weight (Monoisotopic): 390.0441

AlogP: 3.81

#Rotatable Bonds: 4

Polar Surface Area: 102.40

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.26

CX Basic pKa: ┄

CX LogP: 3.42

CX LogD: 3.42

Aromatic Rings: 3

Heavy Atoms: 26

QED Weighted: 0.71

Np Likeness Score: -1.91

References

1. Bujak A, Stefaniak F, Zdzalik D, Grygielewicz P, Dymek B, Zagozda M, Gunerka P, Lamparska-Przybysz M, Dubiel K, Wieczorek M, Dzwonek K.  (2015)  Discovery of TRAF-2 and NCK-interacting kinase (TNIK) inhibitors by ligand-based virtual screening methods,  6  (8): [10.1039/C5MD00090D]

Source

Source(1):

• Scientific Literature