4'-(2,3,4,5-tetrahydro-11H[1,3]diazepino[1,2-a]benzimidazol-11-yl-methyl)biphenyl-2-carbonitrile hydrobromide

ID: ALA4537753

Chembl Id: CHEMBL4537753

PubChem CID: 155548590

Max Phase: Preclinical

Molecular Formula: C25H23BrN4

Molecular Weight: 378.48

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Br.N#Cc1ccccc1-c1ccc(CN2C3=NCCCCN3c3ccccc32)cc1

Standard InChI:  InChI=1S/C25H22N4.BrH/c26-17-21-7-1-2-8-22(21)20-13-11-19(12-14-20)18-29-24-10-4-3-9-23(24)28-16-6-5-15-27-25(28)29;/h1-4,7-14H,5-6,15-16,18H2;1H

Standard InChI Key:  ZPLDATDRGRLRNA-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: 378.48

Molecular Weight (Monoisotopic): 378.1844

AlogP: 5.20

#Rotatable Bonds: 3

Polar Surface Area: 42.63

Molecular Species: BASE

HBA: 4

HBD: ┄

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 8.67

CX LogP: 5.36

CX LogD: 4.10

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.63

Np Likeness Score: -1.06

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