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

ID: ALA5289725

Chembl Id: CHEMBL5289725

Max Phase: Preclinical

Molecular Formula: C32H33N7

Molecular Weight: 515.67

Names and Identifiers

Canonical SMILES:  c1cn2cc(-c3ccc4c(c3)ncn4C3CCCCC3)nc(-c3ccc4ncn(C5CCCCC5)c4c3)c2n1

Standard InChI:  InChI=1S/C32H33N7/c1-3-7-24(8-4-1)38-21-35-27-17-22(12-14-29(27)38)28-19-37-16-15-33-32(37)31(36-28)23-11-13-26-30(18-23)39(20-34-26)25-9-5-2-6-10-25/h11-21,24-25H,1-10H2

Standard InChI Key:  BNEGTXFCUBWOEH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5289725

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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: 515.67

Molecular Weight (Monoisotopic): 515.2797

AlogP: 7.77

#Rotatable Bonds: 4

Polar Surface Area: 65.83

Molecular Species: NEUTRAL

HBA: 7

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: 5.39

CX LogP: 6.23

CX LogD: 6.22

Aromatic Rings: 6

Heavy Atoms: 39

QED Weighted: 0.24

Np Likeness Score: -0.97

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