| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA2062332
Max Phase: Preclinical
Molecular Formula: C42H41F5N4O8
Molecular Weight: 674.71
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): TCMDC-141059 | TCMDC-141059
Synonyms from Alternative Forms(2):
Canonical SMILES: O=C(Cn1c(CCc2cccc(F)c2F)nc(=O)c2ccccc21)N(CCN1CCCC1)Cc1ccc(-c2ccc(C(F)(F)F)cc2)cc1.O=C(O)C(O)C(O)C(=O)O
Standard InChI: InChI=1S/C38H35F5N4O2.C4H6O6/c39-32-8-5-6-29(36(32)40)16-19-34-44-37(49)31-7-1-2-9-33(31)47(34)25-35(48)46(23-22-45-20-3-4-21-45)24-26-10-12-27(13-11-26)28-14-17-30(18-15-28)38(41,42)43;5-1(3(7)8)2(6)4(9)10/h1-2,5-15,17-18H,3-4,16,19-25H2;1-2,5-6H,(H,7,8)(H,9,10)
Standard InChI Key: WDHWSJDPLUXWLV-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: 674.71 | Molecular Weight (Monoisotopic): 674.2680 | AlogP: 7.27 | #Rotatable Bonds: 11 |
| Polar Surface Area: 58.44 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 7.83 | CX LogP: 7.02 | CX LogD: 6.45 |
| Aromatic Rings: 5 | Heavy Atoms: 49 | QED Weighted: 0.14 | Np Likeness Score: -1.52 |
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):