ID: ALA3110160
Chembl Id: CHEMBL3110160
PubChem CID: 76313999
Max Phase: Preclinical
Molecular Formula: C14H11KN2O5S
Molecular Weight: 320.33
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: CCN1C(=O)c2cccc3c(N)c(S(=O)(=O)[O-])cc(c23)C1=O.[K+]
Standard InChI: InChI=1S/C14H12N2O5S.K/c1-2-16-13(17)8-5-3-4-7-11(8)9(14(16)18)6-10(12(7)15)22(19,20)21;/h3-6H,2,15H2,1H3,(H,19,20,21);/q;+1/p-1
Standard InChI Key: KHEBHTWSWVRSQL-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: 320.33 | Molecular Weight (Monoisotopic): 320.0467 | AlogP: 1.28 | #Rotatable Bonds: 2 |
| 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: -2.01 | CX Basic pKa: ┄ | CX LogP: -1.24 | CX LogD: -1.76 |
| Aromatic Rings: 2 | Heavy Atoms: 22 | QED Weighted: 0.49 | Np Likeness Score: -0.57 |
| 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):
