(E)-2-((5-(2-chloro-5-(trifluoromethyl)phenyl)furan-2-yl)methylene)-N-p-tolylhydrazinecarbothioamide

ID: ALA4282817

Chembl Id: CHEMBL4282817

PubChem CID: 145982026

Max Phase: Preclinical

Molecular Formula: C20H15ClF3N3OS

Molecular Weight: 437.87

Molecule Type: Small molecule

Names and Identifiers

Canonical SMILES:  Cc1ccc(NC(=S)N/N=C/c2ccc(-c3cc(C(F)(F)F)ccc3Cl)o2)cc1

Standard InChI:  InChI=1S/C20H15ClF3N3OS/c1-12-2-5-14(6-3-12)26-19(29)27-25-11-15-7-9-18(28-15)16-10-13(20(22,23)24)4-8-17(16)21/h2-11H,1H3,(H2,26,27,29)/b25-11+

Standard InChI Key:  OUIDNXRNIUBSAA-OPEKNORGSA-N

Alternative Forms

1. Parent:

   

   ALA4282817

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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: 437.87

Molecular Weight (Monoisotopic): 437.0576

AlogP: 6.25

#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: 11.34

CX Basic pKa: ┄

CX LogP: 6.53

CX LogD: 6.53

Aromatic Rings: 3

Heavy Atoms: 29

QED Weighted: 0.29

Np Likeness Score: -2.17

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