3-(5'-chloro-2'-((2',4'-dichlorobiphenyl-4-ylamino)methyl)biphenyl-4-ylcarboxamido)propanoic acid

ID: ALA3617574

Chembl Id: CHEMBL3617574

PubChem CID: 71060230

Max Phase: Preclinical

Molecular Formula: C29H23Cl3N2O3

Molecular Weight: 553.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(O)CCNC(=O)c1ccc(-c2cc(Cl)ccc2CNc2ccc(-c3ccc(Cl)cc3Cl)cc2)cc1

Standard InChI:  InChI=1S/C29H23Cl3N2O3/c30-22-8-5-21(17-34-24-10-6-18(7-11-24)25-12-9-23(31)16-27(25)32)26(15-22)19-1-3-20(4-2-19)29(37)33-14-13-28(35)36/h1-12,15-16,34H,13-14,17H2,(H,33,37)(H,35,36)

Standard InChI Key:  UOXBWPOEKZEVKV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3617574

   3-[[4-[5-Chloro-2-[[4-(2,4-dichlorophenyl)anilino]methyl]phenyl]benzoyl]amino]propanoic 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: 553.87

Molecular Weight (Monoisotopic): 552.0774

AlogP: 7.80

#Rotatable Bonds: 9

Polar Surface Area: 78.43

Molecular Species: ACID

HBA: 3

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.35

CX Basic pKa: 3.46

CX LogP: 6.76

CX LogD: 4.09

Aromatic Rings: 4

Heavy Atoms: 37

QED Weighted: 0.20

Np Likeness Score: -0.82

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)  Biphenyl derivatives useful as glucagon receptor antagonists, 

Source

Source(2):

• Scientific Literature
• BindingDB Database