TCMDC-141590

ID: ALA547348

Chembl Id: CHEMBL547348

PubChem CID: 44536367

Max Phase: Preclinical

Molecular Formula: C27H28F7N7O4

Molecular Weight: 533.53

Molecule Type: Small molecule

Names and Identifiers

Synonyms: TCMDC-141590 | TCMDC-141590 | TCMDC-141590|CHEMBL547348

Canonical SMILES:  CN(c1ccc(NC(=O)Nc2cc(C(F)(F)F)ccc2F)cc1)c1ccnc(NCCN2CCOCC2)n1.O=C(O)C(F)(F)F

Standard InChI:  InChI=1S/C25H27F4N7O2.C2HF3O2/c1-35(22-8-9-30-23(34-22)31-10-11-36-12-14-38-15-13-36)19-5-3-18(4-6-19)32-24(37)33-21-16-17(25(27,28)29)2-7-20(21)26;3-2(4,5)1(6)7/h2-9,16H,10-15H2,1H3,(H,30,31,34)(H2,32,33,37);(H,6,7)

Standard InChI Key:  SXRJODPHWPWJNA-UHFFFAOYSA-N

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: 533.53

Molecular Weight (Monoisotopic): 533.2162

AlogP: 4.79

#Rotatable Bonds: 8

Polar Surface Area: 94.65

Molecular Species: NEUTRAL

HBA: 7

HBD: 3

#RO5 Violations: 1

HBA (Lipinski): 9

HBD (Lipinski): 3

#RO5 Violations (Lipinski): 1

CX Acidic pKa: 10.34

CX Basic pKa: 6.40

CX LogP: 4.43

CX LogD: 4.39

Aromatic Rings: 3

Heavy Atoms: 38

QED Weighted: 0.36

Np Likeness Score: -2.17

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