ID: ALA1716258
Chembl Id: CHEMBL1716258
Cas Number: 355816-12-5
PubChem CID: 788923
Max Phase: Preclinical
Molecular Formula: C13H12N2OS
Molecular Weight: 244.32
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccsc1/C=N/c1ccc(C(N)=O)cc1
Standard InChI: InChI=1S/C13H12N2OS/c1-9-6-7-17-12(9)8-15-11-4-2-10(3-5-11)13(14)16/h2-8H,1H3,(H2,14,16)/b15-8+
Standard InChI Key: CRUXKDXFBYKRQL-OVCLIPMQSA-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: 244.32 | Molecular Weight (Monoisotopic): 244.0670 | AlogP: 2.91 | #Rotatable Bonds: 3 |
| Polar Surface Area: 55.45 | Molecular Species: NEUTRAL | HBA: 3 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: ┄ | CX Basic pKa: 1.08 | CX LogP: 3.12 | CX LogD: 3.12 |
| Aromatic Rings: 2 | Heavy Atoms: 17 | QED Weighted: 0.83 | Np Likeness Score: -1.86 |
| 1. PubChem BioAssay data set, |
Source(1):
