ID: ALA5278633

Max Phase: Preclinical

Molecular Formula: C13H13BrClNO2

Molecular Weight: 330.61

Representations

Canonical SMILES:  OCCNCc1ccc(-c2ccc(Br)cc2Cl)o1

Standard InChI:  InChI=1S/C13H13BrClNO2/c14-9-1-3-11(12(15)7-9)13-4-2-10(18-13)8-16-5-6-17/h1-4,7,16-17H,5-6,8H2

Standard InChI Key:  GYKAMUMYGDTJMY-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: 330.61

Molecular Weight (Monoisotopic): 328.9818

AlogP: 3.44

#Rotatable Bonds: 5

Polar Surface Area: 45.40

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 0

HBA (Lipinski): 3

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 8.19

CX LogP: 2.84

CX LogD: 1.99

Aromatic Rings: 2

Heavy Atoms: 18

QED Weighted: 0.83

Np Likeness Score: -1.15

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