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

ID: ALA4521662

PubChem CID: 135357361

Max Phase: Preclinical

Molecular Formula: C28H28N4O4

Molecular Weight: 484.56

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  COc1ccc(-c2cn(-c3cc(C(=O)O)cc(-c4ccc(C5CCNCC5)cc4)c3)nn2)cc1OC

Standard InChI:  InChI=1S/C28H28N4O4/c1-35-26-8-7-21(16-27(26)36-2)25-17-32(31-30-25)24-14-22(13-23(15-24)28(33)34)19-5-3-18(4-6-19)20-9-11-29-12-10-20/h3-8,13-17,20,29H,9-12H2,1-2H3,(H,33,34)

Standard InChI Key:  RVVDYJZLZWXKDR-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4521662

   ---

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: 484.56

Molecular Weight (Monoisotopic): 484.2111

AlogP: 4.78

#Rotatable Bonds: 7

Polar Surface Area: 98.50

Molecular Species: ZWITTERION

HBA: 7

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 8

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.85

CX Basic pKa: 10.07

CX LogP: 2.33

CX LogD: 2.33

Aromatic Rings: 4

Heavy Atoms: 36

QED Weighted: 0.39

Np Likeness Score: -0.73

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