3-fluoro-5-(((1-(4-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-4-yl)methyl)amino)benzoic acid

ID: ALA5273211

Chembl Id: CHEMBL5273211

Max Phase: Preclinical

Molecular Formula: C17H12F4N4O2

Molecular Weight: 380.30

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(F)cc(NCc2cn(-c3ccc(C(F)(F)F)cc3)nn2)c1

Standard InChI:  InChI=1S/C17H12F4N4O2/c18-12-5-10(16(26)27)6-13(7-12)22-8-14-9-25(24-23-14)15-3-1-11(2-4-15)17(19,20)21/h1-7,9,22H,8H2,(H,26,27)

Standard InChI Key:  MRSBCNFCPKQGLV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA5273211

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 380.30

Molecular Weight (Monoisotopic): 380.0896

AlogP: 3.74

#Rotatable Bonds: 5

Polar Surface Area: 80.04

Molecular Species: ACID

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 4.45

CX Basic pKa: 1.92

CX LogP: 3.64

CX LogD: 0.78

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.66

Np Likeness Score: -1.96

References

1. Lee JJ, Hu Z, Wang YA, Nath D, Liang W, Cui Y, Ma JX, Duerfeldt AS..  (2023)  Design, Synthesis, and Structure-Activity Relationships of Biaryl Anilines as Subtype-Selective PPAR-alpha Agonists.,  14  (6): [PMID:37312852] [10.1021/acsmedchemlett.3c00056]

Source

Source(1):

• Scientific Literature