8-(1-benzyl-1H-benzo[d]imidazol-6-yl)-6-(4-ethylphenyl)imidazo[1,2-a]pyrazine

ID: ALA5270518

Chembl Id: CHEMBL5270518

Max Phase: Preclinical

Molecular Formula: C28H23N5

Molecular Weight: 429.53

Names and Identifiers

Canonical SMILES:  CCc1ccc(-c2cn3ccnc3c(-c3ccc4ncn(Cc5ccccc5)c4c3)n2)cc1

Standard InChI:  InChI=1S/C28H23N5/c1-2-20-8-10-22(11-9-20)25-18-32-15-14-29-28(32)27(31-25)23-12-13-24-26(16-23)33(19-30-24)17-21-6-4-3-5-7-21/h3-16,18-19H,2,17H2,1H3

Standard InChI Key:  CIEGEGLMCOXHLQ-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5270518

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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: 429.53

Molecular Weight (Monoisotopic): 429.1953

AlogP: 6.02

#Rotatable Bonds: 5

Polar Surface Area: 48.01

Molecular Species: NEUTRAL

HBA: 5

HBD: 0

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): 0

#RO5 Violations (Lipinski): 1

CX Acidic pKa:

CX Basic pKa: 5.00

CX LogP: 5.80

CX LogD: 5.80

Aromatic Rings: 6

Heavy Atoms: 33

QED Weighted: 0.34

Np Likeness Score: -1.49

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