SID162403636

ID: ALA3185804

Chembl Id: CHEMBL3185804

PubChem CID: 20858235

Max Phase: Preclinical

Molecular Formula: C22H27ClN4OS

Molecular Weight: 431.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cn1nc(-c2ccc(Cl)cc2)c2cc(C(=O)NCCCN3CCCCCC3)sc21

Standard InChI:  InChI=1S/C22H27ClN4OS/c1-26-22-18(20(25-26)16-7-9-17(23)10-8-16)15-19(29-22)21(28)24-11-6-14-27-12-4-2-3-5-13-27/h7-10,15H,2-6,11-14H2,1H3,(H,24,28)

Standard InChI Key:  OTOZWLROJDCIGC-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3185804

   N-[3-(Azepan-1-YL)propyl]-3-(4-chlorophenyl)-1-methyl-1H-thieno[2,3-C]pyrazole-5-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: 431.01

Molecular Weight (Monoisotopic): 430.1594

AlogP: 4.95

#Rotatable Bonds: 6

Polar Surface Area: 50.16

Molecular Species: BASE

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 13.97

CX Basic pKa: 9.56

CX LogP: 4.77

CX LogD: 2.63

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.56

Np Likeness Score: -1.94

References

1. PubChem BioAssay data set, 

2.  (2018)  Inhibitors of RAD52 Recombination Protein and Methods Using Same, 

Source

Source(2):

• PubChem BioAssays
• Patent Bioactivity Data