SID49817461

ID: ALA1428009

Chembl Id: CHEMBL1428009

PubChem CID: 17580028

Max Phase: Preclinical

Molecular Formula: C23H24ClN3O3

Molecular Weight: 425.92

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(C(=O)c2oc3ccc(Cl)cc3c2NC(=O)CN2CCN(C)CC2)cc1

Standard InChI:  InChI=1S/C23H24ClN3O3/c1-15-3-5-16(6-4-15)22(29)23-21(18-13-17(24)7-8-19(18)30-23)25-20(28)14-27-11-9-26(2)10-12-27/h3-8,13H,9-12,14H2,1-2H3,(H,25,28)

Standard InChI Key:  XUVYXXBBGXJNKQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA1428009

   N-[5-chloro-2-(4-methylbenzoyl)-1-benzofuran-3-yl]-2-(4-methylpiperazin-1-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: 425.92

Molecular Weight (Monoisotopic): 425.1506

AlogP: 3.81

#Rotatable Bonds: 5

Polar Surface Area: 65.79

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.18

CX Basic pKa: 6.50

CX LogP: 4.26

CX LogD: 4.20

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.57

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