TCMDC-136243

ID: ALA548877

Chembl Id: CHEMBL548877

PubChem CID: 44529771

Max Phase: Preclinical

Molecular Formula: C26H20F3N7O

Molecular Weight: 503.49

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-136243 | TCMDC-136243 | TCMDC-136243|CHEMBL548877|SEOKKQHXOQKAFV-UHFFFAOYSA-N|BDBM225502|GTC000211A|2-[4-[[4-(1H-indazol-4-ylamino)pyrimidin-2-yl]amino]phenyl]-N-[4-(trifluoromethyl)phenyl]acetamide

Canonical SMILES:  O=C(Cc1ccc(Nc2nccc(Nc3cccc4[nH]ncc34)n2)cc1)Nc1ccc(C(F)(F)F)cc1

Standard InChI:  InChI=1S/C26H20F3N7O/c27-26(28,29)17-6-10-18(11-7-17)32-24(37)14-16-4-8-19(9-5-16)33-25-30-13-12-23(35-25)34-21-2-1-3-22-20(21)15-31-36-22/h1-13,15H,14H2,(H,31,36)(H,32,37)(H2,30,33,34,35)

Standard InChI Key:  SEOKKQHXOQKAFV-UHFFFAOYSA-N

Alternative Forms

1. Parent:

   

   ALA548877

   CID 44529771

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: 503.49

Molecular Weight (Monoisotopic): 503.1681

AlogP: 6.04

#Rotatable Bonds: 7

Polar Surface Area: 107.62

Molecular Species: NEUTRAL

HBA: 6

HBD: 4

#RO5 Violations: 2

HBA (Lipinski): 8

HBD (Lipinski): 4

#RO5 Violations (Lipinski): 2

CX Acidic pKa: 13.25

CX Basic pKa: 4.56

CX LogP: 5.48

CX LogD: 5.48

Aromatic Rings: 5

Heavy Atoms: 37

QED Weighted: 0.22

Np Likeness Score: -1.76

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