ID: ALA1519415
Chembl Id: CHEMBL1519415
PubChem CID: 16749984
Max Phase: Preclinical
Molecular Formula: C20H20N2O2S
Molecular Weight: 352.46
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-n2sc3ccccc3c2=O)cc1C(=O)N1CCCCC1
Standard InChI: InChI=1S/C20H20N2O2S/c1-14-9-10-15(13-17(14)19(23)21-11-5-2-6-12-21)22-20(24)16-7-3-4-8-18(16)25-22/h3-4,7-10,13H,2,5-6,11-12H2,1H3
Standard InChI Key: HOWYMFFPKIUPOT-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: 352.46 | Molecular Weight (Monoisotopic): 352.1245 | AlogP: 3.99 | #Rotatable Bonds: 2 |
| Polar Surface Area: 42.31 | Molecular Species: NEUTRAL | HBA: 4 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.90 | CX LogD: 3.90 |
| Aromatic Rings: 3 | Heavy Atoms: 25 | QED Weighted: 0.70 | Np Likeness Score: -1.43 |
| 1. PubChem BioAssay data set, |
Source(1):
