(4-(hydroxydiphenylmethyl)-2H-1,2,3-triazol-2-yl)(piperidin-1-yl)methanone

ID: ALA3133033

Chembl Id: CHEMBL3133033

PubChem CID: 56593111

Max Phase: Preclinical

Molecular Formula: C21H22N4O2

Molecular Weight: 362.43

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(N1CCCCC1)n1ncc(C(O)(c2ccccc2)c2ccccc2)n1

Standard InChI:  InChI=1S/C21H22N4O2/c26-20(24-14-8-3-9-15-24)25-22-16-19(23-25)21(27,17-10-4-1-5-11-17)18-12-6-2-7-13-18/h1-2,4-7,10-13,16,27H,3,8-9,14-15H2

Standard InChI Key:  JANZPYBUCSVYKY-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3133033

   [4-[Hydroxy(diphenyl)methyl]triazol-2-yl]-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: 362.43

Molecular Weight (Monoisotopic): 362.1743

AlogP: 3.02

#Rotatable Bonds: 3

Polar Surface Area: 71.25

Molecular Species: NEUTRAL

HBA: 5

HBD: 1

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 1

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.75

CX Basic pKa: ┄

CX LogP: 2.84

CX LogD: 2.84

Aromatic Rings: 3

Heavy Atoms: 27

QED Weighted: 0.78

Np Likeness Score: -0.72

References

1. Davda D, Martin BR..  (2014)  Acyl protein thioesterase inhibitors as probes of dynamic S-palmitoylation.,  5  (3): [PMID:25558349] [10.1039/c3md00333g]

Source

Source(1):

• Scientific Literature