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

ID: ALA4587164

Chembl Id: CHEMBL4587164

PubChem CID: 155566446

Max Phase: Preclinical

Molecular Formula: C26H27BrN2O2

Molecular Weight: 398.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  Br.O=C(O)c1ccccc1-c1ccc(CN2c3ccccc3N3CCCCCC32)cc1

Standard InChI:  InChI=1S/C26H26N2O2.BrH/c29-26(30)22-9-4-3-8-21(22)20-15-13-19(14-16-20)18-28-24-11-6-5-10-23(24)27-17-7-1-2-12-25(27)28;/h3-6,8-11,13-16,25H,1-2,7,12,17-18H2,(H,29,30);1H

Standard InChI Key:  DISPOHSROCFIJD-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: 398.51

Molecular Weight (Monoisotopic): 398.1994

AlogP: 5.78

#Rotatable Bonds: 4

Polar Surface Area: 43.78

Molecular Species: ACID

HBA: 3

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.68

CX Basic pKa: ┄

CX LogP: 6.44

CX LogD: 3.13

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.61

Np Likeness Score: -0.34

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