TCMDC-135812

ID: ALA549203

Chembl Id: CHEMBL549203

PubChem CID: 44529239

Max Phase: Preclinical

Molecular Formula: C31H31N7O3S

Molecular Weight: 581.70

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-135812 | TCMDC-135812 | TCMDC-135812|CHEMBL549203|GSK350559

Canonical SMILES:  CS(=O)(=O)Cc1ccc(Nc2nccc(-c3c(-c4cccc(NC(=O)C5CCCCC5)c4)nn4ncccc34)n2)cc1

Standard InChI:  InChI=1S/C31H31N7O3S/c1-42(40,41)20-21-12-14-24(15-13-21)35-31-32-18-16-26(36-31)28-27-11-6-17-33-38(27)37-29(28)23-9-5-10-25(19-23)34-30(39)22-7-3-2-4-8-22/h5-6,9-19,22H,2-4,7-8,20H2,1H3,(H,34,39)(H,32,35,36)

Standard InChI Key:  YZMIAOLPJLWPOE-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA549203

   N-[3-[3-[2-[4-(methylsulfonylmethyl)anilino]pyrimidin-4-yl]pyrazolo[1,5-b]pyridazin-2-yl]phenyl]cyclohexanecarboxamide

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: 581.70

Molecular Weight (Monoisotopic): 581.2209

AlogP: 5.66

#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: 13.09

CX Basic pKa: 1.22

CX LogP: 4.94

CX LogD: 4.94

Aromatic Rings: 5

Heavy Atoms: 42

QED Weighted: 0.24

Np Likeness Score: -1.64

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