SID24391439

ID: ALA1513264

Chembl Id: CHEMBL1513264

Cas Number: 873082-57-6

PubChem CID: 16013960

Max Phase: Preclinical

Molecular Formula: C23H22N4O5S

Molecular Weight: 466.52

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  COc1ccc2occ(CC(=O)Nc3ccc(S(=O)(=O)Nc4nc(C)cc(C)n4)cc3)c2c1

Standard InChI:  InChI=1S/C23H22N4O5S/c1-14-10-15(2)25-23(24-14)27-33(29,30)19-7-4-17(5-8-19)26-22(28)11-16-13-32-21-9-6-18(31-3)12-20(16)21/h4-10,12-13H,11H2,1-3H3,(H,26,28)(H,24,25,27)

Standard InChI Key:  HLTLCVHCEVOEJZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1513264

   N-{4-[(4,6-dimethylpyrimidin-2-yl)sulfamoyl]phenyl}-2-(5-methoxy-1-benzofuran-3-yl)acetamide

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: 466.52

Molecular Weight (Monoisotopic): 466.1311

AlogP: 3.83

#Rotatable Bonds: 7

Polar Surface Area: 123.42

Molecular Species: NEUTRAL

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 6.88

CX Basic pKa: ┄

CX LogP: 2.55

CX LogD: 2.06

Aromatic Rings: 4

Heavy Atoms: 33

QED Weighted: 0.42

Np Likeness Score: -1.50

References

1. PubChem BioAssay data set, 

Source

Source(1):

• PubChem BioAssays