4'-(5-(hydroxymethyl)isoxazol-3-yl)-5-(4-(4-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-1-yl)biphenyl-3-carboxylic acid

ID: ALA4853466

Chembl Id: CHEMBL4853466

PubChem CID: 164585622

Max Phase: Preclinical

Molecular Formula: C26H17F3N4O4

Molecular Weight: 506.44

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(-c2ccc(-c3cc(CO)on3)cc2)cc(-n2cc(-c3ccc(C(F)(F)F)cc3)nn2)c1

Standard InChI:  InChI=1S/C26H17F3N4O4/c27-26(28,29)20-7-5-17(6-8-20)24-13-33(32-30-24)21-10-18(9-19(11-21)25(35)36)15-1-3-16(4-2-15)23-12-22(14-34)37-31-23/h1-13,34H,14H2,(H,35,36)

Standard InChI Key:  BHIJCDLCYUTQCS-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4853466

   ---

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: 506.44

Molecular Weight (Monoisotopic): 506.1202

AlogP: 5.47

#Rotatable Bonds: 6

Polar Surface Area: 114.27

Molecular Species: ACID

HBA: 7

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 3.85

CX Basic pKa: ┄

CX LogP: 5.44

CX LogD: 2.21

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.31

Np Likeness Score: -1.27

References

1. Jung YH, Salmaso V, Wen Z, Bennett JM, Phung NB, Lieberman DI, Gopinatth V, Randle JCR, Chen Z, Salvemini D, Karcz TP, Cook DN, Jacobson KA..  (2021)  Structure-Activity Relationship of Heterocyclic P2Y₁₄ Receptor Antagonists: Removal of the Zwitterionic Character with Piperidine Bioisosteres.,  64  (8.0): [PMID:33787273] [10.1021/acs.jmedchem.1c00164]

Source

Source(1):

• Scientific Literature