ID: ALA1715259
Chembl Id: CHEMBL1715259
PubChem CID: 46856261
Max Phase: Preclinical
Molecular Formula: C24H23NOS2
Molecular Weight: 405.59
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: c1ccc2c(-c3ccc(OCCN4CCCC4)cc3)c(-c3ccsc3)sc2c1
Standard InChI: InChI=1S/C24H23NOS2/c1-2-6-22-21(5-1)23(24(28-22)19-11-16-27-17-19)18-7-9-20(10-8-18)26-15-14-25-12-3-4-13-25/h1-2,5-11,16-17H,3-4,12-15H2
Standard InChI Key: XYLNQJXKHFPVJW-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: 405.59 | Molecular Weight (Monoisotopic): 405.1221 | AlogP: 6.77 | #Rotatable Bonds: 6 |
| Polar Surface Area: 12.47 | Molecular Species: BASE | HBA: 4 | HBD: 0 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 8.94 | CX LogP: 6.19 | CX LogD: 4.64 |
| Aromatic Rings: 4 | Heavy Atoms: 28 | QED Weighted: 0.35 | Np Likeness Score: -1.55 |
| 1. PubChem BioAssay data set, |
Source(1):
