TCMDC-139751

ID: ALA532359

Chembl Id: CHEMBL532359

PubChem CID: 44533923

Max Phase: Preclinical

Molecular Formula: C19H19Cl2F3N2O2

Molecular Weight: 398.81

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-139751 | TCMDC-139751 | TCMDC-139751|CHEMBL532359

Canonical SMILES:  CCOc1ccc(C(=O)Nc2cc3c(c(C(F)(F)F)c2)CCNC3)cc1Cl.Cl

Standard InChI:  InChI=1S/C19H18ClF3N2O2.ClH/c1-2-27-17-4-3-11(8-16(17)20)18(26)25-13-7-12-10-24-6-5-14(12)15(9-13)19(21,22)23;/h3-4,7-9,24H,2,5-6,10H2,1H3,(H,25,26);1H

Standard InChI Key:  LGALEUYEBRAUIM-UHFFFAOYSA-N

Molecule Features

Natural Product: No

Oral: No

Chemical Probe: No

Parenteral: No

Molecule Type: Small molecule

Topical: No

First In Class: No

Black Box: No

Chirality: No

Availability: No

Prodrug: No

Calculated Properties

Molecular Weight: 398.81

Molecular Weight (Monoisotopic): 398.1009

AlogP: 4.66

#Rotatable Bonds: 4

Polar Surface Area: 50.36

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 4

HBD (Lipinski): 2

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: ┄

CX Basic pKa: 8.44

CX LogP: 4.34

CX LogD: 3.27

Aromatic Rings: 2

Heavy Atoms: 27

QED Weighted: 0.79

Np Likeness Score: -1.48

References

1. Gamo FJ, Sanz LM, Vidal J, de Cozar C, Alvarez E, Lavandera JL, Vanderwall DE, Green DV, Kumar V, Hasan S, Brown JR, Peishoff CE, Cardon LR, Garcia-Bustos JF..  (2010)  Thousands of chemical starting points for antimalarial lead identification.,  465  (7296): [PMID:20485427] [10.1038/nature09107]

2. St. Jude Leishmania screening dataset.,  [10.6019/CHEMBL3433997]

Source

Source(2):

• GSK Malaria Screening
• St Jude Leishmania Screening