ID: ALA5289907

Max Phase: Preclinical

Molecular Formula: C16H21BrN2O

Molecular Weight: 337.26

Representations

Canonical SMILES:  CN(C)CCCNCc1ccc(-c2ccc(Br)cc2)o1

Standard InChI:  InChI=1S/C16H21BrN2O/c1-19(2)11-3-10-18-12-15-8-9-16(20-15)13-4-6-14(17)7-5-13/h4-9,18H,3,10-12H2,1-2H3

Standard InChI Key:  ORLBIJIONZCIOC-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: 337.26

Molecular Weight (Monoisotopic): 336.0837

AlogP: 3.75

#Rotatable Bonds: 7

Polar Surface Area: 28.41

Molecular Species: BASE

HBA: 3

HBD: 1

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 1

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 9.46

CX LogP: 3.01

CX LogD: 0.89

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.78

Np Likeness Score: -1.14

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