SID56322065

ID: ALA1514131

Chembl Id: CHEMBL1514131

PubChem CID: 24981921

Max Phase: Preclinical

Molecular Formula: C23H26ClN3O4S

Molecular Weight: 476.00

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1c(C(=O)Nc2ccc(S(=O)(=O)N(C)C3CCN(C)CC3)cc2)oc2c(Cl)cccc12

Standard InChI:  InChI=1S/C23H26ClN3O4S/c1-15-19-5-4-6-20(24)22(19)31-21(15)23(28)25-16-7-9-18(10-8-16)32(29,30)27(3)17-11-13-26(2)14-12-17/h4-10,17H,11-14H2,1-3H3,(H,25,28)

Standard InChI Key:  NNJRYSTVBBMUKZ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1514131

   7-chloro-3-methyl-N-[4-[methyl-(1-methylpiperidin-4-yl)sulfamoyl]phenyl]-1-benzofuran-2-carboxamide

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: 476.00

Molecular Weight (Monoisotopic): 475.1333

AlogP: 4.36

#Rotatable Bonds: 5

Polar Surface Area: 82.86

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.88

CX Basic pKa: 7.75

CX LogP: 3.34

CX LogD: 2.83

Aromatic Rings: 3

Heavy Atoms: 32

QED Weighted: 0.59

Np Likeness Score: -1.84

References

1. PubChem BioAssay data set, 

2. PubChem BioAssay data set, 

3.  (2018)  Inhibitors of RAD52 Recombination Protein and Methods Using Same, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data