ID: ALA2289492
Chembl Id: CHEMBL2289492
PubChem CID: 1858571
Max Phase: Preclinical
Molecular Formula: C18H14N4O3S
Molecular Weight: 366.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COc1ccc2nc(NC(=O)c3cc(-c4ccccc4O)n[nH]3)sc2c1
Standard InChI: InChI=1S/C18H14N4O3S/c1-25-10-6-7-12-16(8-10)26-18(19-12)20-17(24)14-9-13(21-22-14)11-4-2-3-5-15(11)23/h2-9,23H,1H3,(H,21,22)(H,19,20,24)
Standard InChI Key: WGMBFAUKZUEMQS-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 |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 366.40 | Molecular Weight (Monoisotopic): 366.0787 | AlogP: 3.65 | #Rotatable Bonds: 4 |
| Polar Surface Area: 100.13 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 3 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.64 | CX Basic pKa: 1.12 | CX LogP: 3.69 | CX LogD: 3.66 |
| Aromatic Rings: 4 | Heavy Atoms: 26 | QED Weighted: 0.51 | Np Likeness Score: -2.00 |
| 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. 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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