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

ID: ALA4533354

PubChem CID: 126720244

Max Phase: Preclinical

Molecular Formula: C24H22N4O2S

Molecular Weight: 430.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3ccsc3)nn2)c1

Standard InChI:  InChI=1S/C24H22N4O2S/c29-24(30)21-11-20(17-3-1-16(2-4-17)18-5-8-25-9-6-18)12-22(13-21)28-14-23(26-27-28)19-7-10-31-15-19/h1-4,7,10-15,18,25H,5-6,8-9H2,(H,29,30)

Standard InChI Key:  UEVBHNUPZWVPRF-UHFFFAOYSA-N

Molfile:  

 
     RDKit          2D

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M  END

Alternative Forms

1. Parent:

   

   ALA4533354

   ---

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: 430.53

Molecular Weight (Monoisotopic): 430.1463

AlogP: 4.83

#Rotatable Bonds: 5

Polar Surface Area: 80.04

Molecular Species: ZWITTERION

HBA: 6

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 3.85

CX Basic pKa: 10.07

CX LogP: 2.43

CX LogD: 2.43

Aromatic Rings: 4

Heavy Atoms: 31

QED Weighted: 0.47

Np Likeness Score: -1.40

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