ID: ALA5267537
Chembl Id: CHEMBL5267537
Max Phase: Preclinical
Molecular Formula: C12H11N3O4
Molecular Weight: 261.24
Associated Items:
Canonical SMILES: COc1ccc2c(C3NNC(=O)N3)cc(=O)oc2c1
Standard InChI: InChI=1S/C12H11N3O4/c1-18-6-2-3-7-8(11-13-12(17)15-14-11)5-10(16)19-9(7)4-6/h2-5,11,14H,1H3,(H2,13,15,17)
Standard InChI Key: IPUZXJLNSJIKLP-UHFFFAOYSA-N
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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: | 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 |
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| Molecular Weight: 261.24 | Molecular Weight (Monoisotopic): 261.0750 | AlogP: 0.62 | #Rotatable Bonds: 2 |
| Polar Surface Area: 92.60 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 10.04 | CX Basic pKa: | CX LogP: 0.10 | CX LogD: 0.10 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.69 | Np Likeness Score: 0.25 |
| 1. Qin HL, Zhang ZW, Ravindar L, Rakesh KP.. (2020) Antibacterial activities with the structure-activity relationship of coumarin derivatives., 207 [PMID:32971428] [10.1016/j.ejmech.2020.112832] |
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