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ID: ALA2322005
Max Phase: Preclinical
Molecular Formula: C22H22Cl2O3
Molecular Weight: 405.32
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: C=C(c1ccc(Cl)cc1)[C@H]1OOC2(CCCCC2)O[C@@H]1c1ccc(Cl)cc1
Standard InChI: InChI=1S/C22H22Cl2O3/c1-15(16-5-9-18(23)10-6-16)20-21(17-7-11-19(24)12-8-17)25-22(27-26-20)13-3-2-4-14-22/h5-12,20-21H,1-4,13-14H2/t20-,21-/m1/s1
Standard InChI Key: LBAHYNBUTSCUKE-NHCUHLMSSA-N
Associated Targets(non-human)
Plasmodium yoelii nigeriensis 1119 Activities
Liver microsomes 8692 Activities
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Plasma 10718 Activities
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Intestine 155 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: 405.32 | Molecular Weight (Monoisotopic): 404.0946 | AlogP: 6.76 | #Rotatable Bonds: 3 |
| Polar Surface Area: 27.69 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 7.23 | CX LogD: 7.23 |
| Aromatic Rings: 2 | Heavy Atoms: 27 | QED Weighted: 0.53 | Np Likeness Score: 0.44 |
References
| 1. Maurya R, Soni A, Anand D, Ravi M, Raju KS, Taneja I, Naikade NK, Puri SK, Wahajuddin, Kanojiya S, Yadav PP.. (2013) Synthesis and antimalarial activity of 3,3-spiroanellated 5,6-disubstituted 1,2,4-trioxanes., 4 (2): [PMID:24900640] [10.1021/ml300188t] |
Source
Source(1):