ID: ALA1355893
Chembl Id: CHEMBL1355893
PubChem CID: 16749980
Max Phase: Preclinical
Molecular Formula: C19H18N2O2S
Molecular Weight: 338.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: O=C(c1ccc(-n2sc3ccccc3c2=O)cc1)N1CCCCC1
Standard InChI: InChI=1S/C19H18N2O2S/c22-18(20-12-4-1-5-13-20)14-8-10-15(11-9-14)21-19(23)16-6-2-3-7-17(16)24-21/h2-3,6-11H,1,4-5,12-13H2
Standard InChI Key: WMSGCMJWJBGJLH-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: 338.43 | Molecular Weight (Monoisotopic): 338.1089 | AlogP: 3.68 | #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: 3.39 | CX LogD: 3.39 |
| Aromatic Rings: 3 | Heavy Atoms: 24 | QED Weighted: 0.72 | Np Likeness Score: -1.31 |
| 1. PubChem BioAssay data set, |
Source(1):
