(R)-N-(3,4-Difluorobenzyl)-1-(1-(naphthalen-1-yl)ethyl)-piperidine-4-carboxamide

ID: ALA3233813

Chembl Id: CHEMBL3233813

PubChem CID: 90655183

Max Phase: Preclinical

Molecular Formula: C25H26F2N2O

Molecular Weight: 408.49

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2ccc(F)c(F)c2)CC1

Standard InChI:  InChI=1S/C25H26F2N2O/c1-17(21-8-4-6-19-5-2-3-7-22(19)21)29-13-11-20(12-14-29)25(30)28-16-18-9-10-23(26)24(27)15-18/h2-10,15,17,20H,11-14,16H2,1H3,(H,28,30)/t17-/m1/s1

Standard InChI Key:  JRZHRWVSDSAUTE-QGZVFWFLSA-N

Alternative Forms

1. Parent:

   

   ALA3233813

   N-[(3,4-difluorophenyl)methyl]-1-[(1R)-1-naphthalen-1-ylethyl]piperidine-4-carboxamide

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: 408.49

Molecular Weight (Monoisotopic): 408.2013

AlogP: 5.21

#Rotatable Bonds: 5

Polar Surface Area: 32.34

Molecular Species: BASE

HBA: 2

HBD: 1

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 1

CX Acidic pKa: ┄

CX Basic pKa: 9.60

CX LogP: 4.82

CX LogD: 2.64

Aromatic Rings: 3

Heavy Atoms: 30

QED Weighted: 0.63

Np Likeness Score: -1.71

References

1. Báez-Santos YM, Barraza SJ, Wilson MW, Agius MP, Mielech AM, Davis NM, Baker SC, Larsen SD, Mesecar AD..  (2014)  X-ray structural and biological evaluation of a series of potent and highly selective inhibitors of human coronavirus papain-like proteases.,  57  (6): [PMID:24568342] [10.1021/jm401712t]

Source

Source(1):

• Scientific Literature