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

ID: ALA5279570

Chembl Id: CHEMBL5279570

Max Phase: Preclinical

Molecular Formula: C30H21N5

Molecular Weight: 451.53

Names and Identifiers

Canonical SMILES:  c1ccc(Cn2cnc3ccc(-c4nc(-c5cccc6ccccc56)cn5ccnc45)cc32)cc1

Standard InChI:  InChI=1S/C30H21N5/c1-2-7-21(8-3-1)18-35-20-32-26-14-13-23(17-28(26)35)29-30-31-15-16-34(30)19-27(33-29)25-12-6-10-22-9-4-5-11-24(22)25/h1-17,19-20H,18H2

Standard InChI Key:  IJHOPADIUYEXIR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5279570

   ---

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: 451.53

Molecular Weight (Monoisotopic): 451.1797

AlogP: 6.61

#Rotatable Bonds: 4

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: 5.00

CX LogP: 5.83

CX LogD: 5.83

Aromatic Rings: 7

Heavy Atoms: 35

QED Weighted: 0.30

Np Likeness Score: -1.30

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