ID: ALA3110177
Chembl Id: CHEMBL3110177
PubChem CID: 71481259
Max Phase: Preclinical
Molecular Formula: C19H13KN2O5S
Molecular Weight: 382.40
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Nc1cccc(CN2C(=O)c3cccc4cc(S(=O)(=O)[O-])cc(c34)C2=O)c1.[K+]
Standard InChI: InChI=1S/C19H14N2O5S.K/c20-13-5-1-3-11(7-13)10-21-18(22)15-6-2-4-12-8-14(27(24,25)26)9-16(17(12)15)19(21)23;/h1-9H,10,20H2,(H,24,25,26);/q;+1/p-1
Standard InChI Key: CJNDIWZYUODTQO-UHFFFAOYSA-M
| 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: 382.40 | Molecular Weight (Monoisotopic): 382.0623 | AlogP: 2.46 | #Rotatable Bonds: 3 |
| Polar Surface Area: 117.77 | Molecular Species: ACID | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 7 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: -2.05 | CX Basic pKa: 3.94 | CX LogP: 1.76 | CX LogD: -0.37 |
| Aromatic Rings: 3 | Heavy Atoms: 27 | QED Weighted: 0.41 | Np Likeness Score: -0.91 |
| 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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