ID: ALA5275787

Max Phase: Preclinical

Molecular Formula: C10H8BrClN6S

Molecular Weight: 359.64

Representations

Canonical SMILES:  NC(=S)N/N=C/c1cn(-c2ccc(Br)cc2Cl)nn1

Standard InChI:  InChI=1S/C10H8BrClN6S/c11-6-1-2-9(8(12)3-6)18-5-7(15-17-18)4-14-16-10(13)19/h1-5H,(H3,13,16,19)/b14-4+

Standard InChI Key:  PGJPXAKTZDJAFN-LNKIKWGQSA-N

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

Properties

Molecular Weight: 359.64

Molecular Weight (Monoisotopic): 357.9403

AlogP: 1.85

#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: 3.42

CX LogD: 3.42

Aromatic Rings: 2

Heavy Atoms: 19

QED Weighted: 0.50

Np Likeness Score: -2.66

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