2-(2-acetamido-5-methylphenyl)-2,2-difluoro-N-isopropylacetamide

ID: ALA4459163

Chembl Id: CHEMBL4459163

PubChem CID: 155526340

Max Phase: Preclinical

Molecular Formula: C14H18F2N2O2

Molecular Weight: 284.31

Molecule Type: Unknown

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(C)cc1C(F)(F)C(=O)NC(C)C

Standard InChI:  InChI=1S/C14H18F2N2O2/c1-8(2)17-13(20)14(15,16)11-7-9(3)5-6-12(11)18-10(4)19/h5-8H,1-4H3,(H,17,20)(H,18,19)

Standard InChI Key:  AWQHFXBVMCKKGM-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4459163

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Associated Targets(non-human)

Leishmania amazonensis (3813 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Arginase (92 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

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: 284.31Molecular Weight (Monoisotopic): 284.1336AlogP: 2.57#Rotatable Bonds: 4
Polar Surface Area: 58.20Molecular Species: NEUTRALHBA: 2HBD: 2
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski):
CX Acidic pKa: 10.35CX Basic pKa: CX LogP: 2.32CX LogD: 2.32
Aromatic Rings: 1Heavy Atoms: 20QED Weighted: 0.89Np Likeness Score: -1.18

References

1. Crizanto de Lima E, Castelo-Branco FS, Maquiaveli CC, Farias AB, Rennó MN, Boechat N, Silva ER..  (2019)  Phenylhydrazides as inhibitors of Leishmania amazonensis arginase and antileishmanial activity.,  27  (17): [PMID:31311700] [10.1016/j.bmc.2019.07.022]

Source