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

ID: ALA5281216

Chembl Id: CHEMBL5281216

Max Phase: Preclinical

Molecular Formula: C23H21N5S

Molecular Weight: 399.52

Names and Identifiers

Canonical SMILES:  c1csc(-c2cn3ccnc3c(-c3ccc4ncn(C5CCCCC5)c4c3)n2)c1

Standard InChI:  InChI=1S/C23H21N5S/c1-2-5-17(6-3-1)28-15-25-18-9-8-16(13-20(18)28)22-23-24-10-11-27(23)14-19(26-22)21-7-4-12-29-21/h4,7-15,17H,1-3,5-6H2

Standard InChI Key:  AGFWCQZBIUVSKS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5281216

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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: 399.52

Molecular Weight (Monoisotopic): 399.1518

AlogP: 5.98

#Rotatable Bonds: 3

Polar Surface Area: 48.01

Molecular Species: NEUTRAL

HBA: 6

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 5.02

CX LogP: 4.69

CX LogD: 4.69

Aromatic Rings: 5

Heavy Atoms: 29

QED Weighted: 0.37

Np Likeness Score: -1.57

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