ID: ALA2289491
Chembl Id: CHEMBL2289491
PubChem CID: 53338871
Max Phase: Preclinical
Molecular Formula: C12H9ClN4O
Molecular Weight: 260.68
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Oc1c(Cc2ccccc2)c(Cl)nc2ncnn12
Standard InChI: InChI=1S/C12H9ClN4O/c13-10-9(6-8-4-2-1-3-5-8)11(18)17-12(16-10)14-7-15-17/h1-5,7,18H,6H2
Standard InChI Key: AFMPXANNRQOFLA-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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| 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 |
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| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 260.68 | Molecular Weight (Monoisotopic): 260.0465 | AlogP: 2.07 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.31 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 6.95 | CX Basic pKa: ┄ | CX LogP: 2.91 | CX LogD: 2.36 |
| Aromatic Rings: 3 | Heavy Atoms: 18 | QED Weighted: 0.72 | Np Likeness Score: -1.38 |
| 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] |
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