4-(1H-benzo[d]imidazol-2-yl)-6-(4-chlorophenyl)pyrimidin-2-amine

ID: ALA4278121

Chembl Id: CHEMBL4278121

PubChem CID: 14903874

Max Phase: Preclinical

Molecular Formula: C17H12ClN5

Molecular Weight: 321.77

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Nc1nc(-c2ccc(Cl)cc2)cc(-c2nc3ccccc3[nH]2)n1

Standard InChI:  InChI=1S/C17H12ClN5/c18-11-7-5-10(6-8-11)14-9-15(23-17(19)22-14)16-20-12-3-1-2-4-13(12)21-16/h1-9H,(H,20,21)(H2,19,22,23)

Standard InChI Key:  FGEGLPMHVMYEAO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4278121

   4-(1H-benzimidazol-2-yl)-6-(4-chlorophenyl)pyrimidin-2-amine

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: 321.77

Molecular Weight (Monoisotopic): 321.0781

AlogP: 3.92

#Rotatable Bonds: 2

Polar Surface Area: 80.48

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 10.37

CX Basic pKa: 2.84

CX LogP: 4.23

CX LogD: 4.23

Aromatic Rings: 4

Heavy Atoms: 23

QED Weighted: 0.59

Np Likeness Score: -1.12

References

1. Liu HB, Gao WW, Tangadanchu VKR, Zhou CH, Geng RX..  (2018)  Novel aminopyrimidinyl benzimidazoles as potentially antimicrobial agents: Design, synthesis and biological evaluation.,  143  [PMID:29172083] [10.1016/j.ejmech.2017.11.027]

Source

Source(1):

• Scientific Literature