N-(2-(1,1-difluoro-2-oxo-2-(2-phenylhydrazinyl)ethyl)phenyl)acetamide

ID: ALA4216180

Chembl Id: CHEMBL4216180

PubChem CID: 145972347

Max Phase: Preclinical

Molecular Formula: C16H15F2N3O2

Molecular Weight: 319.31

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccccc1C(F)(F)C(=O)NNc1ccccc1

Standard InChI:  InChI=1S/C16H15F2N3O2/c1-11(22)19-14-10-6-5-9-13(14)16(17,18)15(23)21-20-12-7-3-2-4-8-12/h2-10,20H,1H3,(H,19,22)(H,21,23)

Standard InChI Key:  HRAVXIQFJGVSTR-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA4216180

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Associated Targets(non-human)

Mycobacterium tuberculosis (203094 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
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: 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: 319.31Molecular Weight (Monoisotopic): 319.1132AlogP: 2.88#Rotatable Bonds: 5
Polar Surface Area: 70.23Molecular Species: NEUTRALHBA: 3HBD: 3
#RO5 Violations: HBA (Lipinski): 5HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 8.73CX Basic pKa: CX LogP: 2.91CX LogD: 2.89
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.74Np Likeness Score: -1.34

References

1. Castelo-Branco FS, de Lima EC, Domingos JLO, Pinto AC, Lourenço MCS, Gomes KM, Costa-Lima MM, Araujo-Lima CF, Aiub CAF, Felzenszwalb I, Costa TEMM, Penido C, Henriques MG, Boechat N..  (2018)  New hydrazides derivatives of isoniazid against Mycobacterium tuberculosis: Higher potency and lower hepatocytotoxicity.,  146  [PMID:29407978] [10.1016/j.ejmech.2018.01.071]
2. 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