(E)-2-((5-(2-chloro-5-(trifluoromethyl)phenyl)furan-2-yl)methylene)-N-(naphthalen-1-yl)hydrazinecarbothioamide

ID: ALA4288744

Chembl Id: CHEMBL4288744

PubChem CID: 145992331

Max Phase: Preclinical

Molecular Formula: C23H15ClF3N3OS

Molecular Weight: 473.91

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  FC(F)(F)c1ccc(Cl)c(-c2ccc(/C=N/NC(=S)Nc3cccc4ccccc34)o2)c1

Standard InChI:  InChI=1S/C23H15ClF3N3OS/c24-19-10-8-15(23(25,26)27)12-18(19)21-11-9-16(31-21)13-28-30-22(32)29-20-7-3-5-14-4-1-2-6-17(14)20/h1-13H,(H2,29,30,32)/b28-13+

Standard InChI Key:  OONQMOVZTSXSFX-XODNFHPESA-N

Alternative Forms

1. Parent:

   

   ALA4288744

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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: 473.91

Molecular Weight (Monoisotopic): 473.0576

AlogP: 7.09

#Rotatable Bonds: 4

Polar Surface Area: 49.56

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 1

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 11.33

CX Basic pKa: ┄

CX LogP: 7.01

CX LogD: 7.01

Aromatic Rings: 4

Heavy Atoms: 32

QED Weighted: 0.19

Np Likeness Score: -1.95

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