TCMDC-139753

ID: ALA526636

Chembl Id: CHEMBL526636

PubChem CID: 44533924

Max Phase: Preclinical

Molecular Formula: C21H12Br2F6N2O3S

Molecular Weight: 646.20

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-139753 | TCMDC-139753 | TCMDC-139753|CHEMBL526636

Canonical SMILES:  O=C(Nc1ccc(Br)cc1)c1cc(Br)ccc1NS(=O)(=O)c1cc(C(F)(F)F)cc(C(F)(F)F)c1

Standard InChI:  InChI=1S/C21H12Br2F6N2O3S/c22-13-1-4-15(5-2-13)30-19(32)17-10-14(23)3-6-18(17)31-35(33,34)16-8-11(20(24,25)26)7-12(9-16)21(27,28)29/h1-10,31H,(H,30,32)

Standard InChI Key:  KDGHLQNWPWACRF-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA526636

   2-[[3,5-bis(trifluoromethyl)phenyl]sulfonylamino]-5-bromo-N-(4-bromophenyl)benzamide

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: 646.20

Molecular Weight (Monoisotopic): 643.8840

AlogP: 7.30

#Rotatable Bonds: 5

Polar Surface Area: 75.27

Molecular Species: NEUTRAL

HBA: 3

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 5

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 6.95

CX Basic pKa: ┄

CX LogP: 6.85

CX LogD: 6.38

Aromatic Rings: 3

Heavy Atoms: 35

QED Weighted: 0.29

Np Likeness Score: -1.65

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