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ID: ALA3949878
Max Phase: Preclinical
Molecular Formula: C24H32O6
Molecular Weight: 416.51
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C[C@@H]1CC[C@H]2C(C)(COC(=O)CCc3ccccc3)O[C@@H]3O[C@]4(C)CC[C@@H]1[C@]32OO4
Standard InChI: InChI=1S/C24H32O6/c1-16-9-11-19-22(2,15-26-20(25)12-10-17-7-5-4-6-8-17)27-21-24(19)18(16)13-14-23(3,28-21)29-30-24/h4-8,16,18-19,21H,9-15H2,1-3H3/t16-,18+,19+,21-,22?,23+,24-/m1/s1
Standard InChI Key: JFXLNNRNIRZQOV-SZDCKAAGSA-N
Associated Targets(Human)
UACC-62 47335 Activities
MCF7 126967 Activities
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Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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CHO 4503 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 |
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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: 416.51 | Molecular Weight (Monoisotopic): 416.2199 | AlogP: 4.17 | #Rotatable Bonds: 5 |
| Polar Surface Area: 63.22 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 4.92 | CX LogD: 4.92 |
| Aromatic Rings: 1 | Heavy Atoms: 30 | QED Weighted: 0.53 | Np Likeness Score: 2.24 |
References
| 1. Zuma NH, Smit FJ, de Kock C, Combrinck J, Smith PJ, N'Da DD.. (2016) Synthesis and biological evaluation of a series of non-hemiacetal ester derivatives of artemisinin., 122 [PMID:27448920] [10.1016/j.ejmech.2016.07.027] |
Source
Source(1):