ID: ALA5290080

Max Phase: Preclinical

Molecular Formula: C17H20BrClN2O2

Molecular Weight: 399.72

Representations

Canonical SMILES:  Clc1cc(Br)ccc1-c1ccc(CNCCN2CCOCC2)o1

Standard InChI:  InChI=1S/C17H20BrClN2O2/c18-13-1-3-15(16(19)11-13)17-4-2-14(23-17)12-20-5-6-21-7-9-22-10-8-21/h1-4,11,20H,5-10,12H2

Standard InChI Key:  DZVQOGLNOPNNCK-UHFFFAOYSA-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: 399.72

Molecular Weight (Monoisotopic): 398.0397

AlogP: 3.78

#Rotatable Bonds: 6

Polar Surface Area: 37.64

Molecular Species: NEUTRAL

HBA: 4

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.40

CX LogP: 3.33

CX LogD: 2.29

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -1.87

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