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

ID: ALA3397199

Chembl Id: CHEMBL3397199

PubChem CID: 101911835

Max Phase: Preclinical

Molecular Formula: C26H27ClN4O2

Molecular Weight: 462.98

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=C(NCCc1ccncc1)C1CCN(C(=O)c2ccccc2Nc2ccc(Cl)cc2)CC1

Standard InChI:  InChI=1S/C26H27ClN4O2/c27-21-5-7-22(8-6-21)30-24-4-2-1-3-23(24)26(33)31-17-12-20(13-18-31)25(32)29-16-11-19-9-14-28-15-10-19/h1-10,14-15,20,30H,11-13,16-18H2,(H,29,32)

Standard InChI Key:  SEBDZRXSQKEOTG-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3397199

   1-[2-(4-chloroanilino)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: 462.98

Molecular Weight (Monoisotopic): 462.1823

AlogP: 4.69

#Rotatable Bonds: 7

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: 4.90

CX LogD: 4.90

Aromatic Rings: 3

Heavy Atoms: 33

QED Weighted: 0.53

Np Likeness Score: -1.61

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