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ID: ALA2062329
Max Phase: Preclinical
Molecular Formula: C44H46F5N5O8
Molecular Weight: 717.78
Molecule Type: Small molecule
Associated Items:
Representations
Synonyms (2): TCMDC-136050 | TCMDC-136050
Synonyms from Alternative Forms(2):
Canonical SMILES: CC(C)(C)N1CCC(N(Cc2ccc(-c3ccc(C(F)(F)F)cc3)cc2)C(=O)Cn2c(CCc3cccc(F)c3F)nc(=O)c3cccnc32)CC1.O=C(O)C(O)C(O)C(=O)O
Standard InChI: InChI=1S/C40H40F5N5O2.C4H6O6/c1-39(2,3)48-22-19-31(20-23-48)49(24-26-9-11-27(12-10-26)28-13-16-30(17-14-28)40(43,44)45)35(51)25-50-34(18-15-29-6-4-8-33(41)36(29)42)47-38(52)32-7-5-21-46-37(32)50;5-1(3(7)8)2(6)4(9)10/h4-14,16-17,21,31H,15,18-20,22-25H2,1-3H3;1-2,5-6H,(H,7,8)(H,9,10)
Standard InChI Key: CPRUXJPRFKECFI-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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Glucose transporter 14035 Activities
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Hexose transporter 1 14071 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: 717.78 | Molecular Weight (Monoisotopic): 717.3102 | AlogP: 7.83 | #Rotatable Bonds: 9 |
| Polar Surface Area: 71.33 | Molecular Species: BASE | HBA: 6 | HBD: 0 |
| #RO5 Violations: 2 | HBA (Lipinski): 7 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: | CX Basic pKa: 9.28 | CX LogP: 7.05 | CX LogD: 5.18 |
| Aromatic Rings: 5 | Heavy Atoms: 52 | QED Weighted: 0.15 | Np Likeness Score: -1.55 |
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):