| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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ID: ALA4859406
Max Phase: Preclinical
Molecular Formula: C13H20NO3P
Molecular Weight: 269.28
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCOP(=O)(/C=C/C(N)c1ccccc1)OCC
Standard InChI: InChI=1S/C13H20NO3P/c1-3-16-18(15,17-4-2)11-10-13(14)12-8-6-5-7-9-12/h5-11,13H,3-4,14H2,1-2H3/b11-10+
Standard InChI Key: WCXMLXQQBANWOS-ZHACJKMWSA-N
Associated Targets(Human)
A549 127892 Activities
Associated Targets(non-human)
Cysteine protease falcipain-2 149 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Plasmodium falciparum 966862 Activities
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 269.28 | Molecular Weight (Monoisotopic): 269.1181 | AlogP: 3.47 | #Rotatable Bonds: 7 |
| Polar Surface Area: 61.55 | Molecular Species: BASE | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.95 | CX LogP: 1.94 | CX LogD: 0.39 |
| Aromatic Rings: 1 | Heavy Atoms: 18 | QED Weighted: 0.77 | Np Likeness Score: 0.15 |
References
| 1. Aratikatla EK, Kalamuddin M, Rana KC, Datta G, Asad M, Sundararaman S, Malhotra P, Mohmmed A, Bhattacharya AK.. (2021) Combating multi-drug resistant malaria parasite by inhibiting falcipain-2 and heme-polymerization: Artemisinin-peptidyl vinyl phosphonate hybrid molecules as new antimalarials., 220 [PMID:33901900] [10.1016/j.ejmech.2021.113454] |
Source
Source(1):