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ID: ALA2062346
Max Phase: Preclinical
Molecular Formula: C43H44ClF2N3O8
Molecular Weight: 654.20
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): TCMDC-141358 | TCMDC-141358
Synonyms from Alternative Forms(2):
Canonical SMILES: CCN1CCC(N(Cc2ccc(-c3ccc(Cl)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)cc(=O)c3ccccc32)CC1.O=C(O)C(O)C(O)C(=O)O
Standard InChI: InChI=1S/C39H38ClF2N3O2.C4H6O6/c1-2-43-22-20-32(21-23-43)45(25-27-10-12-28(13-11-27)29-14-17-31(40)18-15-29)38(47)26-44-33(19-16-30-6-5-8-35(41)39(30)42)24-37(46)34-7-3-4-9-36(34)44;5-1(3(7)8)2(6)4(9)10/h3-15,17-18,24,32H,2,16,19-23,25-26H2,1H3;1-2,5-6H,(H,7,8)(H,9,10)
Standard InChI Key: OCAWQSNFKPWILJ-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: 654.20 | Molecular Weight (Monoisotopic): 653.2621 | AlogP: 7.90 | #Rotatable Bonds: 10 |
| Polar Surface Area: 45.55 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 5 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 8.73 | CX LogP: 7.85 | CX LogD: 6.51 |
| Aromatic Rings: 5 | Heavy Atoms: 47 | QED Weighted: 0.15 | Np Likeness Score: -1.31 |
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):