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ID: ALA2062322
Max Phase: Preclinical
Molecular Formula: C40H44F4N4O8S
Molecular Weight: 666.79
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): TCMDC-140978 | TCMDC-140978
Synonyms from Alternative Forms(2):
Canonical SMILES: CC(C)(C)NCCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1c(SCc2ccc(F)cc2)nc(=O)c2c1CCC2.O=C(O)C(O)C(O)C(=O)O
Standard InChI: InChI=1S/C36H38F4N4O2S.C4H6O6/c1-35(2,3)41-19-20-43(21-24-7-11-26(12-8-24)27-13-15-28(16-14-27)36(38,39)40)32(45)22-44-31-6-4-5-30(31)33(46)42-34(44)47-23-25-9-17-29(37)18-10-25;5-1(3(7)8)2(6)4(9)10/h7-18,41H,4-6,19-23H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
Standard InChI Key: QFJHRRYCHRGWTM-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Glucose transporter 14755 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Hexose transporter 1 14071 Activities
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Glucose transporter 14035 Activities
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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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Properties
| Molecular Weight: 666.79 | Molecular Weight (Monoisotopic): 666.2652 | AlogP: 7.27 | #Rotatable Bonds: 11 |
| Polar Surface Area: 67.23 | Molecular Species: BASE | HBA: 6 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.72 | CX LogP: 7.26 | CX LogD: 4.99 |
| Aromatic Rings: 4 | Heavy Atoms: 47 | QED Weighted: 0.10 | Np Likeness Score: -1.60 |
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] |
Source
Source(2):