TCMDC-135528

ID: ALA587021

Chembl Id: CHEMBL587021

PubChem CID: 44528947

Max Phase: Preclinical

Molecular Formula: C30H21F2N7O3S

Molecular Weight: 597.61

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-135528 | TCMDC-135528 | TCMDC-135528|CHEMBL587021|SCHEMBL3442171

Canonical SMILES:  NS(=O)(=O)c1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ccccc34)n2)cc1

Standard InChI:  InChI=1S/C30H21F2N7O3S/c31-22-7-4-8-23(32)26(22)29(40)35-20-6-3-5-18(17-20)28-27(25-9-1-2-16-39(25)38-28)24-14-15-34-30(37-24)36-19-10-12-21(13-11-19)43(33,41)42/h1-17H,(H,35,40)(H2,33,41,42)(H,34,36,37)

Standard InChI Key:  IOOQTPMIBHPREO-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA587021

   2,6-difluoro-N-[3-[3-[2-(4-sulfamoylanilino)pyrimidin-4-yl]pyrazolo[1,5-a]pyridin-2-yl]phenyl]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: 597.61

Molecular Weight (Monoisotopic): 597.1395

AlogP: 5.38

#Rotatable Bonds: 7

Polar Surface Area: 144.37

Molecular Species: NEUTRAL

HBA: 8

HBD: 3

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 10.67

CX Basic pKa: 1.49

CX LogP: 5.75

CX LogD: 5.75

Aromatic Rings: 6

Heavy Atoms: 43

QED Weighted: 0.22

Np Likeness Score: -1.83

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]

3. PubChem BioAssay data set, 

Source

Source(3):

• GSK Malaria Screening
• PubChem BioAssays
• St Jude Leishmania Screening