ID: ALA3110159
Chembl Id: CHEMBL3110159
PubChem CID: 76317539
Max Phase: Preclinical
Molecular Formula: C15H13KN2O5S
Molecular Weight: 334.35
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCCN1C(=O)c2cccc3c(N)c(S(=O)(=O)[O-])cc(c23)C1=O.[K+]
Standard InChI: InChI=1S/C15H14N2O5S.K/c1-2-6-17-14(18)9-5-3-4-8-12(9)10(15(17)19)7-11(13(8)16)23(20,21)22;/h3-5,7H,2,6,16H2,1H3,(H,20,21,22);/q;+1/p-1
Standard InChI Key: LRXPOIKUYBIHIA-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: 334.35 | Molecular Weight (Monoisotopic): 334.0623 | AlogP: 1.67 | #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: -1.93 | CX Basic pKa: ┄ | CX LogP: -0.67 | CX LogD: -1.24 |
| Aromatic Rings: 2 | Heavy Atoms: 23 | QED Weighted: 0.50 | Np Likeness Score: -0.66 |
| 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] |
Source(1):
