2-((1-(4-chlorophenyl)-1H-1,2,3-triazol-4-yl)methylene)hydrazine-1-carbothioamide

ID: ALA5272553

Chembl Id: CHEMBL5272553

Max Phase: Preclinical

Molecular Formula: C10H9ClN6S

Molecular Weight: 280.74

Names and Identifiers

Canonical SMILES:  NC(=S)N/N=C/c1cn(-c2ccc(Cl)cc2)nn1

Standard InChI:  InChI=1S/C10H9ClN6S/c11-7-1-3-9(4-2-7)17-6-8(14-16-17)5-13-15-10(12)18/h1-6H,(H3,12,15,18)/b13-5+

Standard InChI Key:  VILZBDOTKNLUFA-WLRTZDKTSA-N

Alternative Forms

1. Parent:

   

   ALA5272553

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Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type:

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 280.74

Molecular Weight (Monoisotopic): 280.0298

AlogP: 1.09

#Rotatable Bonds: 3

Polar Surface Area: 81.12

Molecular Species: NEUTRAL

HBA: 5

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 6

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.66

CX Basic pKa:

CX LogP: 2.65

CX LogD: 2.65

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.50

Np Likeness Score: -2.78

References

1. Braga SFP, Santos VC, Vieira RP, Silva EBD, Monti L, Krake SH, Martinez PDG, Dias LC, Caffrey CR, Siqueira-Neto JL, de Oliveira RB, Ferreira RS..  (2022)  From rational design to serendipity: Discovery of novel thiosemicarbazones as potent trypanocidal compounds.,  244  [PMID:36343429] [10.1016/j.ejmech.2022.114876]

Source

Source(1):

• Scientific Literature