(E)-2-([1,1'-biphenyl]-4-ylmethylene)-N-(naphthalen-1-yl)hydrazinecarbothioamide

ID: ALA4280516

Chembl Id: CHEMBL4280516

PubChem CID: 145982366

Max Phase: Preclinical

Molecular Formula: C24H19N3S

Molecular Weight: 381.50

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  S=C(N/N=C/c1ccc(-c2ccccc2)cc1)Nc1cccc2ccccc12

Standard InChI:  InChI=1S/C24H19N3S/c28-24(26-23-12-6-10-21-9-4-5-11-22(21)23)27-25-17-18-13-15-20(16-14-18)19-7-2-1-3-8-19/h1-17H,(H2,26,27,28)/b25-17+

Standard InChI Key:  JJBAWTAVRNSXTB-KOEQRZSOSA-N

Alternative Forms

1. Parent:

   

   ALA4280516

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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: 381.50

Molecular Weight (Monoisotopic): 381.1300

AlogP: 5.83

#Rotatable Bonds: 4

Polar Surface Area: 36.42

Molecular Species: NEUTRAL

HBA: 2

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.40

CX Basic pKa: 2.86

CX LogP: 6.54

CX LogD: 6.54

Aromatic Rings: 4

Heavy Atoms: 28

QED Weighted: 0.27

Np Likeness Score: -1.46

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