ID: ALA3110165
Chembl Id: CHEMBL3110165
PubChem CID: 71481263
Max Phase: Preclinical
Molecular Formula: C19H13BrN2O2
Molecular Weight: 381.23
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1ccc(CN2C(=O)c3cccc4c(Br)ccc(c34)C2=O)cc1
Standard InChI: InChI=1S/C19H13BrN2O2/c20-16-9-8-15-17-13(16)2-1-3-14(17)18(23)22(19(15)24)10-11-4-6-12(21)7-5-11/h1-9H,10,21H2
Standard InChI Key: YLYQDSAXXVCFGB-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: 381.23 | Molecular Weight (Monoisotopic): 380.0160 | AlogP: 3.98 | #Rotatable Bonds: 2 |
| Polar Surface Area: 63.40 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 4.13 | CX LogP: 3.57 | CX LogD: 3.57 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.54 | Np Likeness Score: -0.83 |
| 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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