3-(4-((3,3-dimethylcyclobutyl)(3-methylquinolin-2-ylamino)methyl)benzamido)propanoic acid

ID: ALA3617568

Chembl Id: CHEMBL3617568

PubChem CID: 71239512

Max Phase: Preclinical

Molecular Formula: C27H31N3O3

Molecular Weight: 445.56

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2ccccc2nc1NC(c1ccc(C(=O)NCCC(=O)O)cc1)C1CC(C)(C)C1

Standard InChI:  InChI=1S/C27H31N3O3/c1-17-14-20-6-4-5-7-22(20)29-25(17)30-24(21-15-27(2,3)16-21)18-8-10-19(11-9-18)26(33)28-13-12-23(31)32/h4-11,14,21,24H,12-13,15-16H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)

Standard InChI Key:  JHYVBNOMIUNRJS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3617568

   3-{4-[(3,3-Dimethyl-cyclobutyl)-(3-methyl-quinolin-2-ylamino)-methyl]-benzoylamino}-propionic acid

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 445.56

Molecular Weight (Monoisotopic): 445.2365

AlogP: 5.34

#Rotatable Bonds: 8

Polar Surface Area: 91.32

Molecular Species: ACID

HBA: 4

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.91

CX Basic pKa: 6.27

CX LogP: 3.18

CX LogD: 2.16

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.44

Np Likeness Score: -0.56

References

1. Sammons MF, Lee EC..  (2015)  Recent progress in the development of small-molecule glucagon receptor antagonists.,  25  (19): [PMID:26271588] [10.1016/j.bmcl.2015.07.092]

2.  (2015)  Quinolinyl glucagon receptor modulators, 

Source

Source(2):

• Scientific Literature
• BindingDB Database