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2-Chloro-N-(1-isopropylpiperidin-4-yl)-4-(trifluoromethyl)benzamide

ID: ALA4558751

Chembl Id: CHEMBL4558751

PubChem CID: 155557587

Max Phase: Preclinical

Molecular Formula: C16H20ClF3N2O

Molecular Weight: 348.80

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)N1CCC(NC(=O)c2ccc(C(F)(F)F)cc2Cl)CC1

Standard InChI:  InChI=1S/C16H20ClF3N2O/c1-10(2)22-7-5-12(6-8-22)21-15(23)13-4-3-11(9-14(13)17)16(18,19)20/h3-4,9-10,12H,5-8H2,1-2H3,(H,21,23)

Standard InChI Key:  VPGSUXFWMCSIBW-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4558751

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Associated Targets(non-human)

H5N1 subtype (135 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Influenza A virus (11224 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

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

Calculated Properties

Molecular Weight: 348.80Molecular Weight (Monoisotopic): 348.1216AlogP: 3.96#Rotatable Bonds: 3
Polar Surface Area: 32.34Molecular Species: BASEHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.52CX Basic pKa: 9.07CX LogP: 3.33CX LogD: 1.66
Aromatic Rings: 1Heavy Atoms: 23QED Weighted: 0.90Np Likeness Score: -2.00

References

1. Gaisina IN, Peet NP, Cheng H, Li P, Du R, Cui Q, Furlong K, Manicassamy B, Caffrey M, Thatcher GRJ, Rong L..  (2020)  Optimization of 4-Aminopiperidines as Inhibitors of Influenza A Viral Entry That Are Synergistic with Oseltamivir.,  63  (6): [PMID:32069052] [10.1021/acs.jmedchem.9b01900]

Source