8-(1-Benzyl-1H-benzo[d]imidazole-6-yl)-6-(1-cyclohexyl-1H-benzo[d]imidazole-5-yl)imidazo[1,2-a]pyrazine

ID: ALA5273523

Chembl Id: CHEMBL5273523

Max Phase: Preclinical

Molecular Formula: C33H29N7

Molecular Weight: 523.64

Names and Identifiers

Canonical SMILES:  c1ccc(Cn2cnc3ccc(-c4nc(-c5ccc6c(c5)ncn6C5CCCCC5)cn5ccnc45)cc32)cc1

Standard InChI:  InChI=1S/C33H29N7/c1-3-7-23(8-4-1)19-39-21-35-27-13-11-25(18-31(27)39)32-33-34-15-16-38(33)20-29(37-32)24-12-14-30-28(17-24)36-22-40(30)26-9-5-2-6-10-26/h1,3-4,7-8,11-18,20-22,26H,2,5-6,9-10,19H2

Standard InChI Key:  GLXVLHSJFJDBAD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273523

   ---

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: 523.64

Molecular Weight (Monoisotopic): 523.2484

AlogP: 7.32

#Rotatable Bonds: 5

Polar Surface Area: 65.83

Molecular Species: NEUTRAL

HBA: 7

HBD: 0

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 2

CX Acidic pKa:

CX Basic pKa: 5.37

CX LogP: 6.15

CX LogD: 6.15

Aromatic Rings: 7

Heavy Atoms: 40

QED Weighted: 0.24

Np Likeness Score: -1.26

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