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

ID: ALA3263574

Chembl Id: CHEMBL3263574

PubChem CID: 53364555

Max Phase: Preclinical

Molecular Formula: C33H35N5O2

Molecular Weight: 533.68

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(c1ccc(-c2ccc(-c3cn(C(=O)N4CCCCC4Cc4ccccc4)nn3)cc2)cc1)N1CCCCC1

Standard InChI:  InChI=1S/C33H35N5O2/c39-32(36-20-6-2-7-21-36)29-18-14-27(15-19-29)26-12-16-28(17-13-26)31-24-38(35-34-31)33(40)37-22-8-5-11-30(37)23-25-9-3-1-4-10-25/h1,3-4,9-10,12-19,24,30H,2,5-8,11,20-23H2

Standard InChI Key:  RLYMURUDBXXFOP-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3263574

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

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: 533.68

Molecular Weight (Monoisotopic): 533.2791

AlogP: 6.30

#Rotatable Bonds: 5

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: 6.08

CX LogD: 6.08

Aromatic Rings: 4

Heavy Atoms: 40

QED Weighted: 0.30

Np Likeness Score: -0.95

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