5-(4-(4-Carboxyphenyl)-1H-1,2,3-triazol-1-yl)-4'-(piperidin-4-yl)-[1,1'-biphenyl]-3-carboxylic Acid

ID: ALA4540545

PubChem CID: 135356961

Max Phase: Preclinical

Molecular Formula: C27H24N4O4

Molecular Weight: 468.51

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1

Standard InChI:  InChI=1S/C27H24N4O4/c32-26(33)21-7-5-20(6-8-21)25-16-31(30-29-25)24-14-22(13-23(15-24)27(34)35)18-3-1-17(2-4-18)19-9-11-28-12-10-19/h1-8,13-16,19,28H,9-12H2,(H,32,33)(H,34,35)

Standard InChI Key:  IZMPSBRMCWSUFH-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4540545

   ---

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: 468.51

Molecular Weight (Monoisotopic): 468.1798

AlogP: 4.46

#Rotatable Bonds: 6

Polar Surface Area: 117.34

Molecular Species: ZWITTERION

HBA: 6

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.55

CX Basic pKa: 10.07

CX LogP: 2.02

CX LogD: -0.76

Aromatic Rings: 4

Heavy Atoms: 35

QED Weighted: 0.38

Np Likeness Score: -0.82

References

1. Junker A, Balasubramanian R, Ciancetta A, Uliassi E, Kiselev E, Martiriggiano C, Trujillo K, Mtchedlidze G, Birdwell L, Brown KA, Harden TK, Jacobson KA..  (2016)  Structure-Based Design of 3-(4-Aryl-1H-1,2,3-triazol-1-yl)-Biphenyl Derivatives as P2Y14 Receptor Antagonists.,  59  (13): [PMID:27331270] [10.1021/acs.jmedchem.6b00044]

Source

Source(1):

• Scientific Literature