ID: ALA3110164
Chembl Id: CHEMBL3110164
PubChem CID: 76317540
Max Phase: Preclinical
Molecular Formula: C19H13N3O4
Molecular Weight: 347.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(CN2C(=O)c3cccc4c([N+](=O)[O-])ccc(c34)C2=O)cc1
Standard InChI: InChI=1S/C19H13N3O4/c20-12-6-4-11(5-7-12)10-21-18(23)14-3-1-2-13-16(22(25)26)9-8-15(17(13)14)19(21)24/h1-9H,10,20H2
Standard InChI Key: CBMHVLRVZAIIRO-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: 347.33 | Molecular Weight (Monoisotopic): 347.0906 | AlogP: 3.13 | #Rotatable Bonds: 3 |
| Polar Surface Area: 106.54 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.08 | CX LogP: 2.74 | CX LogD: 2.74 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.34 | Np Likeness Score: -1.04 |
| 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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