N-(2-(1,1-difluoro-2-oxo-2-(2-(pyridin-2-yl)hydrazinyl)ethyl)-4-methylphenyl)acetamide

ID: ALA4216693

Chembl Id: CHEMBL4216693

PubChem CID: 145972132

Max Phase: Preclinical

Molecular Formula: C16H16F2N4O2

Molecular Weight: 334.33

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(=O)Nc1ccc(C)cc1C(F)(F)C(=O)NNc1ccccn1

Standard InChI:  InChI=1S/C16H16F2N4O2/c1-10-6-7-13(20-11(2)23)12(9-10)16(17,18)15(24)22-21-14-5-3-4-8-19-14/h3-9H,1-2H3,(H,19,21)(H,20,23)(H,22,24)

Standard InChI Key:  IVTHQJHNJYIVJL-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA4216693

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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: 334.33

Molecular Weight (Monoisotopic): 334.1241

AlogP: 2.58

#Rotatable Bonds: 5

Polar Surface Area: 83.12

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 8.43

CX Basic pKa: 5.58

CX LogP: 2.80

CX LogD: 2.76

Aromatic Rings: 2

Heavy Atoms: 24

QED Weighted: 0.73

Np Likeness Score: -1.59

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