ID: ALA2289499
Max Phase: Preclinical
Molecular Formula: C12H12ClNO3
Molecular Weight: 253.69
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CC1(C)C(=O)ON(Cc2ccccc2Cl)C1=O
Standard InChI: InChI=1S/C12H12ClNO3/c1-12(2)10(15)14(17-11(12)16)7-8-5-3-4-6-9(8)13/h3-6H,7H2,1-2H3
Standard InChI Key: WPSHDIROLRLHJR-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
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| Molecular Weight: 253.69 | Molecular Weight (Monoisotopic): 253.0506 | AlogP: 2.17 | #Rotatable Bonds: 2 |
| Polar Surface Area: 46.61 | Molecular Species: | HBA: 3 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 4 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.88 | CX LogD: 2.88 |
| Aromatic Rings: 1 | Heavy Atoms: 17 | QED Weighted: 0.76 | Np Likeness Score: -0.50 |
| 1. Witschel M, Röhl F, Niggeweg R, Newton T.. (2013) In search of new herbicidal inhibitors of the non-mevalonate pathway., 69 (5): [PMID:23471898] [10.1002/ps.3479] |
| 2. Hale I, O'Neill PM, Berry NG, Odom A, Sharma R. (2012) The MEP pathway and the development of inhibitors as potential anti-infective agents, 3 (4): [10.1039/C2MD00298A] |
| 3. Masini T, Hirsch AK.. (2014) Development of inhibitors of the 2C-methyl-D-erythritol 4-phosphate (MEP) pathway enzymes as potential anti-infective agents., 57 (23): [PMID:25210872] [10.1021/jm5010978] |
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