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ID: ALA2426549
Max Phase: Preclinical
Molecular Formula: C17H13ClO4
Molecular Weight: 316.74
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCc1cc(=O)oc2cc(Oc3ccc(Cl)cc3O)ccc12
Standard InChI: InChI=1S/C17H13ClO4/c1-2-10-7-17(20)22-16-9-12(4-5-13(10)16)21-15-6-3-11(18)8-14(15)19/h3-9,19H,2H2,1H3
Standard InChI Key: DLJFLRQDOOKMOE-UHFFFAOYSA-N
Associated Targets(non-human)
fabZ Fatty acid synthase (82 Activities)
3-oxoacyl-(Acyl-carrier protein) reductase (14 Activities)
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L6 (7924 Activities)
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Plasmodium falciparum (966862 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: 316.74 | Molecular Weight (Monoisotopic): 316.0502 | AlogP: 4.51 | #Rotatable Bonds: 3 |
| Polar Surface Area: 59.67 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 7.70 | CX Basic pKa: | CX LogP: 4.33 | CX LogD: 4.15 |
| Aromatic Rings: 3 | Heavy Atoms: 22 | QED Weighted: 0.72 | Np Likeness Score: -0.13 |
References
| 1. Belluti F, Perozzo R, Lauciello L, Colizzi F, Kostrewa D, Bisi A, Gobbi S, Rampa A, Bolognesi ML, Recanatini M, Brun R, Scapozza L, Cavalli A.. (2013) Design, synthesis, and biological and crystallographic evaluation of novel inhibitors of Plasmodium falciparum enoyl-ACP-reductase (PfFabI)., 56 (19): [PMID:24063369] [10.1021/jm400637m] |
Source
Source(1):