4-(2,3-Dihydro-9H-imidazo[1,2-a]benzimidazol-9-yl-acetyl)benzonitrile hydrobromide

ID: ALA4537786

Chembl Id: CHEMBL4537786

PubChem CID: 155548096

Max Phase: Preclinical

Molecular Formula: C18H15BrN4O

Molecular Weight: 302.34

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Br.N#Cc1ccc(C(=O)CN2C3=NCCN3c3ccccc32)cc1

Standard InChI:  InChI=1S/C18H14N4O.BrH/c19-11-13-5-7-14(8-6-13)17(23)12-22-16-4-2-1-3-15(16)21-10-9-20-18(21)22;/h1-8H,9-10,12H2;1H

Standard InChI Key:  ABEDUJLGVCESRJ-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: 302.34

Molecular Weight (Monoisotopic): 302.1168

AlogP: 2.44

#Rotatable Bonds: 3

Polar Surface Area: 59.70

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 6.36

CX LogP: 2.64

CX LogD: 2.60

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.82

Np Likeness Score: -1.39

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