1-(2-((4-Chlorobenzyl)amino)benzoyl)-N-(2-(pyridin-4-yl)ethyl)piperidine-4-carboxamide

ID: ALA3397202

Chembl Id: CHEMBL3397202

PubChem CID: 101911836

Max Phase: Preclinical

Molecular Formula: C27H29ClN4O2

Molecular Weight: 477.01

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccncc1)C1CCN(C(=O)c2ccccc2NCc2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C27H29ClN4O2/c28-23-7-5-21(6-8-23)19-31-25-4-2-1-3-24(25)27(34)32-17-12-22(13-18-32)26(33)30-16-11-20-9-14-29-15-10-20/h1-10,14-15,22,31H,11-13,16-19H2,(H,30,33)

Standard InChI Key:  BBLOZYVNCDNRNH-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3397202

   1-[2-[(4-chlorophenyl)methylamino]benzoyl]-N-(2-pyridin-4-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: 477.01

Molecular Weight (Monoisotopic): 476.1979

AlogP: 4.56

#Rotatable Bonds: 8

Polar Surface Area: 74.33

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 5.05

CX LogP: 4.01

CX LogD: 4.01

Aromatic Rings: 3

Heavy Atoms: 34

QED Weighted: 0.50

Np Likeness Score: -1.59

References

1. Barraza SJ, Delekta PC, Sindac JA, Dobry CJ, Xiang J, Keep RF, Miller DJ, Larsen SD..  (2015)  Discovery of anthranilamides as a novel class of inhibitors of neurotropic alphavirus replication.,  23  (7): [PMID:25740634] [10.1016/j.bmc.2015.01.054]

Source

Source(1):

• Scientific Literature