6-(4-Chlorophenyl)-8-(1-cyclohexyl-1H-benzo[d]imidazole-6-yl)imidazo[1,2-a]pyrazine

ID: ALA5284711

Chembl Id: CHEMBL5284711

Max Phase: Preclinical

Molecular Formula: C25H22ClN5

Molecular Weight: 427.94

Names and Identifiers

Canonical SMILES:  Clc1ccc(-c2cn3ccnc3c(-c3ccc4ncn(C5CCCCC5)c4c3)n2)cc1

Standard InChI:  InChI=1S/C25H22ClN5/c26-19-9-6-17(7-10-19)22-15-30-13-12-27-25(30)24(29-22)18-8-11-21-23(14-18)31(16-28-21)20-4-2-1-3-5-20/h6-16,20H,1-5H2

Standard InChI Key:  HLALMOOKVZINNI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5284711

   ---

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 427.94

Molecular Weight (Monoisotopic): 427.1564

AlogP: 6.57

#Rotatable Bonds: 3

Polar Surface Area: 48.01

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.03

CX LogP: 5.52

CX LogD: 5.52

Aromatic Rings: 5

Heavy Atoms: 31

QED Weighted: 0.33

Np Likeness Score: -1.32

References

1. Singh I, Luxami V, Paul K..  (2019)  Effective synthesis of benzimidazoles-imidazo[1,2-a]pyrazine conjugates: A comparative study of mono-and bis-benzimidazoles for antitumor activity.,  180  [PMID:31344614] [10.1016/j.ejmech.2019.07.042]

Source

Source(1):

• Scientific Literature