N-(2-(1,1-difluoro-2-oxo-2-(2-phenylhydrazinyl)ethyl)-4-methylphenyl)acetamide

ID: ALA4204512

Chembl Id: CHEMBL4204512

PubChem CID: 145977318

Max Phase: Preclinical

Molecular Formula: C17H17F2N3O2

Molecular Weight: 333.34

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(C)cc1C(F)(F)C(=O)NNc1ccccc1

Standard InChI:  InChI=1S/C17H17F2N3O2/c1-11-8-9-15(20-12(2)23)14(10-11)17(18,19)16(24)22-21-13-6-4-3-5-7-13/h3-10,21H,1-2H3,(H,20,23)(H,22,24)

Standard InChI Key:  GDWSFZNAUFAEEI-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4204512

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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: 333.34

Molecular Weight (Monoisotopic): 333.1289

AlogP: 3.19

#Rotatable Bonds: 5

Polar Surface Area: 70.23

Molecular Species: NEUTRAL

HBA: 3

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 5

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.82

CX Basic pKa: ┄

CX LogP: 3.43

CX LogD: 3.41

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.74

Np Likeness Score: -1.39

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

Source(1):

• Scientific Literature