4'-(3-Aminoprop-1-yn-1-yl)-5-(4-(4-(trifluoromethyl)phenyl)-1H-1,2,3-triazol-1-yl)[1,1'-biphenyl]-3-carboxylic Acid

ID: ALA4866107

Chembl Id: CHEMBL4866107

PubChem CID: 164585347

Max Phase: Preclinical

Molecular Formula: C25H17F3N4O2

Molecular Weight: 462.43

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  NCC#Cc1ccc(-c2cc(C(=O)O)cc(-n3cc(-c4ccc(C(F)(F)F)cc4)nn3)c2)cc1

Standard InChI:  InChI=1S/C25H17F3N4O2/c26-25(27,28)21-9-7-18(8-10-21)23-15-32(31-30-23)22-13-19(12-20(14-22)24(33)34)17-5-3-16(4-6-17)2-1-11-29/h3-10,12-15H,11,29H2,(H,33,34)

Standard InChI Key:  KBZSULDHAUHAJE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4866107

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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: 462.43

Molecular Weight (Monoisotopic): 462.1304

AlogP: 4.63

#Rotatable Bonds: 4

Polar Surface Area: 94.03

Molecular Species: ZWITTERION

HBA: 5

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.85

CX Basic pKa: 8.55

CX LogP: 3.23

CX LogD: 3.20

Aromatic Rings: 4

Heavy Atoms: 34

QED Weighted: 0.43

Np Likeness Score: -1.14

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