ID: ALA1542476
Chembl Id: CHEMBL1542476
Cas Number: 478247-13-1
PubChem CID: 1488893
Max Phase: Preclinical
Molecular Formula: C15H15NOS2
Molecular Weight: 289.43
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1cccc(CN2CCSc3sccc3C2=O)c1
Standard InChI: InChI=1S/C15H15NOS2/c1-11-3-2-4-12(9-11)10-16-6-8-19-15-13(14(16)17)5-7-18-15/h2-5,7,9H,6,8,10H2,1H3
Standard InChI Key: JJQWKNIRKNHYAP-UHFFFAOYSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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: 289.43 | Molecular Weight (Monoisotopic): 289.0595 | AlogP: 3.80 | #Rotatable Bonds: 2 |
| Polar Surface Area: 20.31 | Molecular Species: NEUTRAL | HBA: 3 | HBD: ┄ |
| #RO5 Violations: ┄ | HBA (Lipinski): 2 | HBD (Lipinski): ┄ | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: ┄ | CX LogP: 3.65 | CX LogD: 3.65 |
| Aromatic Rings: 2 | Heavy Atoms: 19 | QED Weighted: 0.84 | Np Likeness Score: -1.51 |
| 1. PubChem BioAssay data set, |
Source(1):
