TCMDC-138919

ID: ALA533079

Chembl Id: CHEMBL533079

PubChem CID: 44533015

Max Phase: Preclinical

Molecular Formula: C16H13N7O2S

Molecular Weight: 367.39

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-138919 | TCMDC-138919 | TCMDC-138919|CHEMBL533079

Canonical SMILES:  NS(=O)(=O)c1cccc(Nc2nccc(-c3cnn4ncccc34)n2)c1

Standard InChI:  InChI=1S/C16H13N7O2S/c17-26(24,25)12-4-1-3-11(9-12)21-16-18-8-6-14(22-16)13-10-20-23-15(13)5-2-7-19-23/h1-10H,(H2,17,24,25)(H,18,21,22)

Standard InChI Key:  PKOZUCYLSJPZEX-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA533079

   3-[(4-Pyrazolo[1,5-b]pyridazin-3-ylpyrimidin-2-yl)amino]benzenesulfonamide

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: 367.39

Molecular Weight (Monoisotopic): 367.0851

AlogP: 1.58

#Rotatable Bonds: 4

Polar Surface Area: 128.16

Molecular Species: NEUTRAL

HBA: 8

HBD: 2

#RO5 Violations: ┄

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): ┄

CX Acidic pKa: 10.23

CX Basic pKa: 1.12

CX LogP: 1.56

CX LogD: 1.56

Aromatic Rings: 4

Heavy Atoms: 26

QED Weighted: 0.56

Np Likeness Score: -1.86

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