ID: ALA3110162
Chembl Id: CHEMBL3110162
PubChem CID: 76328453
Max Phase: Preclinical
Molecular Formula: C19H10N2O7
Molecular Weight: 378.30
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(O)c1cc(O)ccc1N1C(=O)c2cccc3cc([N+](=O)[O-])cc(c23)C1=O
Standard InChI: InChI=1S/C19H10N2O7/c22-11-4-5-15(13(8-11)19(25)26)20-17(23)12-3-1-2-9-6-10(21(27)28)7-14(16(9)12)18(20)24/h1-8,22H,(H,25,26)
Standard InChI Key: OYENYLRKKCVYEL-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 378.30 | Molecular Weight (Monoisotopic): 378.0488 | AlogP: 2.95 | #Rotatable Bonds: 3 |
| Polar Surface Area: 138.05 | Molecular Species: ACID | HBA: 6 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 9 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 3.09 | CX Basic pKa: ┄ | CX LogP: 2.86 | CX LogD: -0.61 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.41 | Np Likeness Score: -0.58 |
| 1. MacGregor KA, Robertson MJ, Young KA, von Kleist L, Stahlschmidt W, Whiting A, Chau N, Robinson PJ, Haucke V, McCluskey A.. (2014) Development of 1,8-naphthalimides as clathrin inhibitors., 57 (1): [PMID:24299503] [10.1021/jm4015263] |
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