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ID: ALA2062347
Max Phase: Preclinical
Molecular Formula: C43H46F5N3O8S
Molecular Weight: 709.83
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): TCMDC-141320 | TCMDC-141320
Synonyms from Alternative Forms(2):
Canonical SMILES: CC(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(SCc3cccc(F)c3F)cc(=O)c3c2CCC3)CC1.O=C(O)C(O)C(O)C(=O)O
Standard InChI: InChI=1S/C39H40F5N3O2S.C4H6O6/c1-25(2)45-19-17-31(18-20-45)46(22-26-9-11-27(12-10-26)28-13-15-30(16-14-28)39(42,43)44)36(49)23-47-34-8-4-6-32(34)35(48)21-37(47)50-24-29-5-3-7-33(40)38(29)41;5-1(3(7)8)2(6)4(9)10/h3,5,7,9-16,21,25,31H,4,6,8,17-20,22-24H2,1-2H3;1-2,5-6H,(H,7,8)(H,9,10)
Standard InChI Key: KBQMNEXSWDZIRJ-UHFFFAOYSA-N
Associated Targets(Human)
HepG2 196354 Activities
Glucose transporter 14755 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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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: 709.83 | Molecular Weight (Monoisotopic): 709.2761 | AlogP: 8.49 | #Rotatable Bonds: 10 |
| Polar Surface Area: 45.55 | Molecular Species: BASE | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.99 | CX LogP: 8.42 | CX LogD: 6.82 |
| Aromatic Rings: 4 | Heavy Atoms: 50 | QED Weighted: 0.12 | 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] |
Source
Source(2):