4'-(2,3-dihydro-9H-imidazo[1,2-a]benzimidazol-9-yl-methyl)biphenyl-2-carbonitrile Hydrobromide

ID: ALA4469542

Chembl Id: CHEMBL4469542

PubChem CID: 142771124

Max Phase: Preclinical

Molecular Formula: C23H19BrN4

Molecular Weight: 350.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCN3c3ccccc32)cc1

Standard InChI:  InChI=1S/C23H18N4.BrH/c24-15-19-5-1-2-6-20(19)18-11-9-17(10-12-18)16-27-22-8-4-3-7-21(22)26-14-13-25-23(26)27;/h1-12H,13-14,16H2;1H

Standard InChI Key:  PNNMYUCAQIYUCE-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Unknown

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 350.43

Molecular Weight (Monoisotopic): 350.1531

AlogP: 4.42

#Rotatable Bonds: 3

Polar Surface Area: 42.63

Molecular Species: NEUTRAL

HBA: 4

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 7.91

CX LogP: 4.78

CX LogD: 4.16

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.70

Np Likeness Score: -1.16

References

1. Babkov DA, Zhukowskaya ON, Borisov AV, Babkova VA, Sokolova EV, Brigadirova AA, Litvinov RA, Kolodina AA, Morkovnik AS, Sochnev VS, Borodkin GS, Spasov AA..  (2019)  Towards multi-target antidiabetic agents: Discovery of biphenyl-benzimidazole conjugates as AMPK activators.,  29  (17): [PMID:31358465] [10.1016/j.bmcl.2019.07.035]

Source

Source(1):

• Scientific Literature