ID: ALA2323365
Chembl Id: CHEMBL2323365
PubChem CID: 3513688
Max Phase: Preclinical
Molecular Formula: C18H9NO5
Molecular Weight: 319.27
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C1C(=O)c2ccc(Oc3ccc([N+](=O)[O-])cc3)c3cccc1c23
Standard InChI: InChI=1S/C18H9NO5/c20-17-13-3-1-2-12-15(9-8-14(16(12)13)18(17)21)24-11-6-4-10(5-7-11)19(22)23/h1-9H
Standard InChI Key: RWRWAVMOYCXIQZ-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: 319.27 | Molecular Weight (Monoisotopic): 319.0481 | AlogP: 3.92 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.51 | Molecular Species: NEUTRAL | HBA: 5 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 6 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.70 | CX LogD: 3.70 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.41 | Np Likeness Score: -0.48 |
| 1. Ferrari S, Ingrami M, Soragni F, Wade RC, Costi MP.. (2013) Ligand-based discovery of N-(1,3-dioxo-1H,3H-benzo[de]isochromen-5-yl)-carboxamide and sulfonamide derivatives as thymidylate synthase A inhibitors., 23 (3): [PMID:23273520] [10.1016/j.bmcl.2012.11.117] |
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