3-(4-((3,3-dimethylcyclobutyl)(6-fluoro-3-methylquinolin-2-ylamino)methyl)benzamido)propanoic acid

ID: ALA3617569

Chembl Id: CHEMBL3617569

PubChem CID: 71239397

Max Phase: Preclinical

Molecular Formula: C27H30FN3O3

Molecular Weight: 463.55

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1cc2cc(F)ccc2nc1NC(c1ccc(C(=O)NCCC(=O)O)cc1)C1CC(C)(C)C1

Standard InChI:  InChI=1S/C27H30FN3O3/c1-16-12-19-13-21(28)8-9-22(19)30-25(16)31-24(20-14-27(2,3)15-20)17-4-6-18(7-5-17)26(34)29-11-10-23(32)33/h4-9,12-13,20,24H,10-11,14-15H2,1-3H3,(H,29,34)(H,30,31)(H,32,33)

Standard InChI Key:  YZUWLDZGWNDIRB-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3617569

   3-{4-[(3,3-Dimethyl-cyclobutyl)-(6-fluoro-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: 463.55

Molecular Weight (Monoisotopic): 463.2271

AlogP: 5.48

#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: 3.90

CX Basic pKa: 5.40

CX LogP: 3.69

CX LogD: 2.08

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.41

Np Likeness Score: -0.81

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