(R)-N-(4-Fluorobenzyl)-1-(1-(naphthalen-1-yl)ethyl)-piperidine-4-carboxamide

ID: ALA3233814

Chembl Id: CHEMBL3233814

Cas Number: 1581755-44-3

PubChem CID: 73659185

Max Phase: Preclinical

Molecular Formula: C25H27FN2O

Molecular Weight: 390.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  C[C@H](c1cccc2ccccc12)N1CCC(C(=O)NCc2ccc(F)cc2)CC1

Standard InChI:  InChI=1S/C25H27FN2O/c1-18(23-8-4-6-20-5-2-3-7-24(20)23)28-15-13-21(14-16-28)25(29)27-17-19-9-11-22(26)12-10-19/h2-12,18,21H,13-17H2,1H3,(H,27,29)/t18-/m1/s1

Standard InChI Key:  VTAUBQMDNJOEAK-GOSISDBHSA-N

Alternative Forms

1. Parent:

   

   ALA3233814

   N-[(4-Fluorophenyl)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: 390.50

Molecular Weight (Monoisotopic): 390.2107

AlogP: 5.07

#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: 4.68

CX LogD: 2.49

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.66

Np Likeness Score: -1.52

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