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

ID: ALA4527062

PubChem CID: 135356969

Max Phase: Preclinical

Molecular Formula: C28H24N4O3

Molecular Weight: 464.53

Molecule Type: Unknown

Names and Identifiers

Canonical SMILES:  O=C(O)c1cc(-c2ccc(C3CCNCC3)cc2)cc(-n2cc(-c3cc4ccccc4o3)nn2)c1

Standard InChI:  InChI=1S/C28H24N4O3/c33-28(34)23-13-22(19-7-5-18(6-8-19)20-9-11-29-12-10-20)14-24(15-23)32-17-25(30-31-32)27-16-21-3-1-2-4-26(21)35-27/h1-8,13-17,20,29H,9-12H2,(H,33,34)

Standard InChI Key:  IAZANJJWHUVYOT-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

1. Parent:

   

   ALA4527062

   ---

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: 464.53

Molecular Weight (Monoisotopic): 464.1848

AlogP: 5.51

#Rotatable Bonds: 5

Polar Surface Area: 93.18

Molecular Species: ZWITTERION

HBA: 6

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 7

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 3.85

CX Basic pKa: 10.07

CX LogP: 2.73

CX LogD: 2.73

Aromatic Rings: 5

Heavy Atoms: 35

QED Weighted: 0.36

Np Likeness Score: -0.70

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