rac-(2-Phenylpiperidin-1-yl)(4-(4'-(piperidine-1-carbonyl)-[1,1'-biphenyl]-4-yl)-1H-1,2,3-triazol-1-yl)methanone

ID: ALA3263580

Chembl Id: CHEMBL3263580

PubChem CID: 53364461

Max Phase: Preclinical

Molecular Formula: C32H33N5O2

Molecular Weight: 519.65

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(-c2ccc(-c3cn(C(=O)N4CCCCC4c4ccccc4)nn3)cc2)cc1)N1CCCCC1

Standard InChI:  InChI=1S/C32H33N5O2/c38-31(35-20-6-2-7-21-35)28-18-14-25(15-19-28)24-12-16-26(17-13-24)29-23-37(34-33-29)32(39)36-22-8-5-11-30(36)27-9-3-1-4-10-27/h1,3-4,9-10,12-19,23,30H,2,5-8,11,20-22H2

Standard InChI Key:  NXARFAFHXOQGDO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3263580

   [4-[4-[1-(2-Phenylpiperidine-1-carbonyl)triazol-4-yl]phenyl]phenyl]-piperidin-1-ylmethanone

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 519.65

Molecular Weight (Monoisotopic): 519.2634

AlogP: 6.43

#Rotatable Bonds: 4

Polar Surface Area: 71.33

Molecular Species: NEUTRAL

HBA: 5

HBD: ┄

#RO5 Violations: 2

HBA (Lipinski): 7

HBD (Lipinski): ┄

#RO5 Violations (Lipinski): 2

CX Acidic pKa: ┄

CX Basic pKa: ┄

CX LogP: 5.79

CX LogD: 5.79

Aromatic Rings: 4

Heavy Atoms: 39

QED Weighted: 0.31

Np Likeness Score: -0.94

References

1. Hsu KL, Tsuboi K, Chang JW, Whitby LR, Speers AE, Pugh H, Cravatt BF..  (2013)  Discovery and optimization of piperidyl-1,2,3-triazole ureas as potent, selective, and in vivo-active inhibitors of α/β-hydrolase domain containing 6 (ABHD6).,  56  (21): [PMID:24152295] [10.1021/jm400899c]

Source

Source(1):

• Scientific Literature