ID: ALA68409
Chembl Id: CHEMBL68409
Cas Number: 24269-96-3
PubChem CID: 5353430
Product Number: N133757
Max Phase: Preclinical
Molecular Formula: C12H9NO6
Molecular Weight: 263.20
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: COC(=O)c1ccc(/C=C/c2ccc([N+](=O)[O-])o2)o1
Standard InChI: InChI=1S/C12H9NO6/c1-17-12(14)10-6-4-8(18-10)2-3-9-5-7-11(19-9)13(15)16/h2-7H,1H3/b3-2+
Standard InChI Key: YDJPHSNZGRVPCK-NSCUHMNNSA-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: 263.20 | Molecular Weight (Monoisotopic): 263.0430 | AlogP: 2.74 | #Rotatable Bonds: 4 |
| Polar Surface Area: 95.72 | Molecular Species: NEUTRAL | HBA: 6 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 2.39 | CX LogD: 2.39 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.48 | Np Likeness Score: -0.91 |
| 1. Iino M, Furugori T, Mori T, Moriyama S, Fukuzawa A, Shibano T.. (2002) Rational design and evaluation of new lead compound structures for selective betaARK1 inhibitors., 45 (11): [PMID:12014953] [10.1021/jm010093a] |
| 2. García-Cárceles J, Caballero E, Gil C, Martínez A.. (2022) Kinase Inhibitors as Underexplored Antiviral Agents., 65 (2.0): [PMID:33970631] [10.1021/acs.jmedchem.1c00302] |
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