ID: ALA5283531

Max Phase: Preclinical

Molecular Formula: C14H15BrClNO3

Molecular Weight: 360.64

Representations

Canonical SMILES:  OCC(CO)NCc1ccc(-c2ccc(Br)cc2Cl)o1

Standard InChI:  InChI=1S/C14H15BrClNO3/c15-9-1-3-12(13(16)5-9)14-4-2-11(20-14)6-17-10(7-18)8-19/h1-5,10,17-19H,6-8H2

Standard InChI Key:  RWBZBAPLQXUVIS-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: 360.64

Molecular Weight (Monoisotopic): 358.9924

AlogP: 2.81

#Rotatable Bonds: 6

Polar Surface Area: 65.63

Molecular Species: NEUTRAL

HBA: 4

HBD: 3

#RO5 Violations: 0

HBA (Lipinski): 4

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 0

CX Acidic pKa:

CX Basic pKa: 7.73

CX LogP: 2.21

CX LogD: 1.71

Aromatic Rings: 2

Heavy Atoms: 20

QED Weighted: 0.74

Np Likeness Score: -0.99

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