4-(8-(1-Cyclohexyl-1H-benzo[d]imidazole-6-yl)imidazo[1,2-a]pyrazin-6-yl)benzaldehyde

ID: ALA5272401

Chembl Id: CHEMBL5272401

Max Phase: Preclinical

Molecular Formula: C26H23N5O

Molecular Weight: 421.50

Names and Identifiers

Canonical SMILES:  O=Cc1ccc(-c2cn3ccnc3c(-c3ccc4ncn(C5CCCCC5)c4c3)n2)cc1

Standard InChI:  InChI=1S/C26H23N5O/c32-16-18-6-8-19(9-7-18)23-15-30-13-12-27-26(30)25(29-23)20-10-11-22-24(14-20)31(17-28-22)21-4-2-1-3-5-21/h6-17,21H,1-5H2

Standard InChI Key:  OZIKLZPBODJAQP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5272401

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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: 421.50

Molecular Weight (Monoisotopic): 421.1903

AlogP: 5.73

#Rotatable Bonds: 4

Polar Surface Area: 65.08

Molecular Species: NEUTRAL

HBA: 6

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.03

CX LogP: 4.63

CX LogD: 4.63

Aromatic Rings: 5

Heavy Atoms: 32

QED Weighted: 0.35

Np Likeness Score: -0.98

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