2-(4-ethoxy-4'-(3-(4-(2-fluorophenyl)-5-oxo-1-(4-(trifluoromethyl)phenyl)-4,5-dihydro-1H-1,2,4-triazol-3-yl)propyl)biphenyl-3-yl)acetic acid

ID: ALA4449687

Chembl Id: CHEMBL4449687

PubChem CID: 91663316

Max Phase: Preclinical

Molecular Formula: C34H29F4N3O4

Molecular Weight: 619.62

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  CCOc1ccc(-c2ccc(CCCc3nn(-c4ccc(C(F)(F)F)cc4)c(=O)n3-c3ccccc3F)cc2)cc1CC(=O)O

Standard InChI:  InChI=1S/C34H29F4N3O4/c1-2-45-30-19-14-24(20-25(30)21-32(42)43)23-12-10-22(11-13-23)6-5-9-31-39-41(27-17-15-26(16-18-27)34(36,37)38)33(44)40(31)29-8-4-3-7-28(29)35/h3-4,7-8,10-20H,2,5-6,9,21H2,1H3,(H,42,43)

Standard InChI Key:  YIUSVSPYCXFTHR-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4449687

   2-[2-Ethoxy-5-[4-[3-[4-(2-fluorophenyl)-5-oxo-1-[4-(trifluoromethyl)phenyl]-1,2,4-triazol-3-yl]propyl]phenyl]phenyl]acetic acid

2. Alternative Forms:

   

   ALA4449687

   ---

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: 619.62

Molecular Weight (Monoisotopic): 619.2094

AlogP: 7.05

#Rotatable Bonds: 11

Polar Surface Area: 86.35

Molecular Species: ACID

HBA: 6

HBD: 1

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 4.39

CX Basic pKa: ┄

CX LogP: 8.43

CX LogD: 5.53

Aromatic Rings: 5

Heavy Atoms: 45

QED Weighted: 0.16

Np Likeness Score: -1.03

References

1. Jacintho JD, Baccei CS, Bravo Y, Broadhead A, Chen A, Correa L, Fischer K, Laffitte B, Lee C, Lorrain DS, Messmer D, Prasit P, Stebbins KJ, Stock NS..  (2019)  Discovery of potent and selective PPARα/δ dual antagonists and initial biological studies.,  29  (3): [PMID:30594433] [10.1016/j.bmcl.2018.12.045]

Source

Source(1):

• Scientific Literature