4-(tert-Butyl)-N'-(2,6-dibromophenyl)benzohydrazide

ID: ALA3781624

Chembl Id: CHEMBL3781624

PubChem CID: 127034575

Max Phase: Preclinical

Molecular Formula: C17H18Br2N2O

Molecular Weight: 426.15

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  CC(C)(C)c1ccc(C(=O)NNc2c(Br)cccc2Br)cc1

Standard InChI:  InChI=1S/C17H18Br2N2O/c1-17(2,3)12-9-7-11(8-10-12)16(22)21-20-15-13(18)5-4-6-14(15)19/h4-10,20H,1-3H3,(H,21,22)

Standard InChI Key:  IUQIWXDJEJOUKF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA3781624

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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: 426.15

Molecular Weight (Monoisotopic): 423.9786

AlogP: 5.27

#Rotatable Bonds: 3

Polar Surface Area: 41.13

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 13.66

CX Basic pKa:

CX LogP: 6.01

CX LogD: 6.01

Aromatic Rings: 2

Heavy Atoms: 22

QED Weighted: 0.66

Np Likeness Score: -1.28

References

1. Han X, Sun N, Wu H, Guo D, Tien P, Dong C, Wu S, Zhou HB..  (2016)  Identification and Structure-Activity Relationships of Diarylhydrazides as Novel Potent and Selective Human Enterovirus Inhibitors.,  59  (5): [PMID:26885567] [10.1021/acs.jmedchem.5b01803]

2. Liu X, Liang J, Yu Y, Han X, Yu L, Chen F, Xu Z, Chen Q, Jin M, Dong C, Zhou HB, Lan K, Wu S..  (2022)  Discovery of Aryl Benzoyl Hydrazide Derivatives as Novel Potent Broad-Spectrum Inhibitors of Influenza A Virus RNA-Dependent RNA Polymerase (RdRp).,  65  (5.0): [PMID:35212527] [10.1021/acs.jmedchem.1c01257]

Source

Source(1):

• Scientific Literature