TCMDC-135696

ID: ALA582766

Chembl Id: CHEMBL582766

PubChem CID: 44529127

Max Phase: Preclinical

Molecular Formula: C32H25F2N7O3S

Molecular Weight: 625.66

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-135696 | TCMDC-135696 | TCMDC-135696|CHEMBL582766

Canonical SMILES:  CC(c1cccc(Nc2nccc(-c3c(-c4cccc(NC(=O)c5c(F)cccc5F)c4)nn4ncccc34)n2)c1)S(C)(=O)=O

Standard InChI:  InChI=1S/C32H25F2N7O3S/c1-19(45(2,43)44)20-7-3-10-23(17-20)38-32-35-16-14-26(39-32)29-27-13-6-15-36-41(27)40-30(29)21-8-4-9-22(18-21)37-31(42)28-24(33)11-5-12-25(28)34/h3-19H,1-2H3,(H,37,42)(H,35,38,39)

Standard InChI Key:  OLGRPZVMPCDAKD-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA582766

   2,6-difluoro-N-[3-[3-[2-[3-(1-methylsulfonylethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-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: 625.66

Molecular Weight (Monoisotopic): 625.1708

AlogP: 6.23

#Rotatable Bonds: 8

Polar Surface Area: 131.24

Molecular Species: NEUTRAL

HBA: 9

HBD: 2

#RO5 Violations: 2

HBA (Lipinski): 10

HBD (Lipinski): 2

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 12.88

CX Basic pKa: 1.20

CX LogP: 5.54

CX LogD: 5.54

Aromatic Rings: 6

Heavy Atoms: 45

QED Weighted: 0.20

Np Likeness Score: -1.50

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