(E)-N-(naphthalen-1-yl)-2-(4-nitrobenzylidene)hydrazine-carbothioamide

ID: ALA4292242

Chembl Id: CHEMBL4292242

PubChem CID: 145988950

Max Phase: Preclinical

Molecular Formula: C18H14N4O2S

Molecular Weight: 350.40

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  O=[N+]([O-])c1ccc(/C=N/NC(=S)Nc2cccc3ccccc23)cc1

Standard InChI:  InChI=1S/C18H14N4O2S/c23-22(24)15-10-8-13(9-11-15)12-19-21-18(25)20-17-7-3-5-14-4-1-2-6-16(14)17/h1-12H,(H2,20,21,25)/b19-12+

Standard InChI Key:  MTQRVSPHUXRAOA-XDHOZWIPSA-N

Alternative Forms

1. Parent:

   

   ALA4292242

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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: 350.40

Molecular Weight (Monoisotopic): 350.0837

AlogP: 4.07

#Rotatable Bonds: 4

Polar Surface Area: 79.56

Molecular Species: NEUTRAL

HBA: 4

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 6

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 11.40

CX Basic pKa: 1.81

CX LogP: 4.84

CX LogD: 4.84

Aromatic Rings: 3

Heavy Atoms: 25

QED Weighted: 0.32

Np Likeness Score: -2.00

References

1. Sens L, de Souza ACA, Pacheco LA, Menegatti ACO, Mori M, Mascarello A, Nunes RJ, Terenzi H..  (2018)  Synthetic thiosemicarbazones as a new class of Mycobacterium tuberculosis protein tyrosine phosphatase A inhibitors.,  26  (21): [PMID:30389409] [10.1016/j.bmc.2018.10.030]

Source

Source(1):

• Scientific Literature