2-((5-(4-bromo-2-chlorophenyl)furan-2-yl)methylene)hydrazine-1-carbothioamide

ID: ALA5287453

Chembl Id: CHEMBL5287453

Max Phase: Preclinical

Molecular Formula: C12H9BrClN3OS

Molecular Weight: 358.65

Names and Identifiers

Canonical SMILES:  NC(=S)N/N=C/c1ccc(-c2ccc(Br)cc2Cl)o1

Standard InChI:  InChI=1S/C12H9BrClN3OS/c13-7-1-3-9(10(14)5-7)11-4-2-8(18-11)6-16-17-12(15)19/h1-6H,(H3,15,17,19)/b16-6+

Standard InChI Key:  XQHHDKZETDKMRK-OMCISZLKSA-N

Alternative Forms

1. Parent:

   

   ALA5287453

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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: 358.65

Molecular Weight (Monoisotopic): 356.9338

AlogP: 3.53

#Rotatable Bonds: 3

Polar Surface Area: 63.55

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa: 11.66

CX Basic pKa:

CX LogP: 3.67

CX LogD: 3.67

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.50

Np Likeness Score: -2.15

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