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ID: ALA4206225
Max Phase: Preclinical
Molecular Formula: C16H28NO9P
Molecular Weight: 409.37
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CC(C)(C)C(=O)OCOP(=O)(/C=C/CN(O)C=O)OCOC(=O)C(C)(C)C
Standard InChI: InChI=1S/C16H28NO9P/c1-15(2,3)13(19)23-11-25-27(22,9-7-8-17(21)10-18)26-12-24-14(20)16(4,5)6/h7,9-10,21H,8,11-12H2,1-6H3/b9-7+
Standard InChI Key: PBKURBKJOQAGHW-VQHVLOKHSA-N
Associated Targets(Human)
HepG2 196354 Activities
Associated Targets(non-human)
Plasmodium falciparum 966862 Activities
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1-deoxy-D-xylulose 5-phosphate reductoisomerase, apicoplastic 44 Activities
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Plasmodium berghei 192651 Activities
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Mus musculus 284745 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: 409.37 | Molecular Weight (Monoisotopic): 409.1502 | AlogP: 2.67 | #Rotatable Bonds: 10 |
| Polar Surface Area: 128.67 | Molecular Species: NEUTRAL | HBA: 9 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 10 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.30 | CX Basic pKa: | CX LogP: 2.64 | CX LogD: 2.59 |
| Aromatic Rings: 0 | Heavy Atoms: 27 | QED Weighted: 0.14 | Np Likeness Score: 0.35 |
References
| 1. Wang X, Edwards RL, Ball H, Johnson C, Haymond A, Girma M, Manikkam M, Brothers RC, McKay KT, Arnett SD, Osbourn DM, Alvarez S, Boshoff HI, Meyers MJ, Couch RD, Odom John AR, Dowd CS.. (2018) MEPicides: α,β-Unsaturated Fosmidomycin Analogues as DXR Inhibitors against Malaria., 61 (19): [PMID:30192536] [10.1021/acs.jmedchem.8b01026] |
Source
Source(1):