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ID: ALA2062321
Max Phase: Preclinical
Molecular Formula: C43H45F5N6O8
Molecular Weight: 718.77
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): TCMDC-140964 | TCMDC-140964
Synonyms from Alternative Forms(2):
Canonical SMILES: CCN(CC)CCN(Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1)C(=O)Cn1cc(Cc2cnn(C)c2)c(=O)nc1/C=C/c1cccc(F)c1F.O=C(O)C(O)C(O)C(=O)O
Standard InChI: InChI=1S/C39H39F5N6O2.C4H6O6/c1-4-48(5-2)19-20-49(24-27-9-11-29(12-10-27)30-13-16-33(17-14-30)39(42,43)44)36(51)26-50-25-32(21-28-22-45-47(3)23-28)38(52)46-35(50)18-15-31-7-6-8-34(40)37(31)41;5-1(3(7)8)2(6)4(9)10/h6-18,22-23,25H,4-5,19-21,24,26H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)/b18-15+;
Standard InChI Key: QFNOKMWGPPRVOB-FLNCGGNMSA-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 |
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Properties
| Molecular Weight: 718.77 | Molecular Weight (Monoisotopic): 718.3055 | AlogP: 7.07 | #Rotatable Bonds: 14 |
| Polar Surface Area: 76.26 | Molecular Species: NEUTRAL | HBA: 7 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.31 | CX LogP: 6.56 | CX LogD: 5.60 |
| Aromatic Rings: 5 | Heavy Atoms: 52 | QED Weighted: 0.11 | Np Likeness Score: -1.54 |
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):