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

ID: ALA3233808

Chembl Id: CHEMBL3233808

PubChem CID: 90655182

Max Phase: Preclinical

Molecular Formula: C27H31N3O2

Molecular Weight: 429.56

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(CNC(=O)C2CCN([C@H](C)c3cccc4ccccc34)CC2)cc1

Standard InChI:  InChI=1S/C27H31N3O2/c1-19(25-9-5-7-22-6-3-4-8-26(22)25)30-16-14-23(15-17-30)27(32)28-18-21-10-12-24(13-11-21)29-20(2)31/h3-13,19,23H,14-18H2,1-2H3,(H,28,32)(H,29,31)/t19-/m1/s1

Standard InChI Key:  AHNMVSOGHAPBHJ-LJQANCHMSA-N

Associated Targets(non-human)

Replicase polyprotein 1a (18 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 429.56Molecular Weight (Monoisotopic): 429.2416AlogP: 4.89#Rotatable Bonds: 6
Polar Surface Area: 61.44Molecular Species: BASEHBA: 3HBD: 2
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 9.60CX LogP: 3.77CX LogD: 1.59
Aromatic Rings: 3Heavy Atoms: 32QED Weighted: 0.59Np Likeness Score: -1.42

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