ID: ALA5276592

Max Phase: Preclinical

Molecular Formula: C15H15ClF3NO3

Molecular Weight: 349.74

Representations

Canonical SMILES:  OCC(CO)NCc1ccc(-c2ccc(Cl)c(C(F)(F)F)c2)o1

Standard InChI:  InChI=1S/C15H15ClF3NO3/c16-13-3-1-9(5-12(13)15(17,18)19)14-4-2-11(23-14)6-20-10(7-21)8-22/h1-5,10,20-22H,6-8H2

Standard InChI Key:  FGMRZDQBCCTFNZ-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: 349.74

Molecular Weight (Monoisotopic): 349.0693

AlogP: 3.06

#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: 7.75

CX LogP: 2.32

CX LogD: 1.81

Aromatic Rings: 2

Heavy Atoms: 23

QED Weighted: 0.75

Np Likeness Score: -0.97

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