ID: ALA4792866
Chembl Id: CHEMBL4792866
PubChem CID: 71914085
Max Phase: Preclinical
Molecular Formula: C13H15N3OS
Molecular Weight: 261.35
Molecule Type: Unknown
Associated Items:
Canonical SMILES: Cn1c(CO)nnc1SCC=Cc1ccccc1
Standard InChI: InChI=1S/C13H15N3OS/c1-16-12(10-17)14-15-13(16)18-9-5-8-11-6-3-2-4-7-11/h2-8,17H,9-10H2,1H3
Standard InChI Key: NJKQUXISQMOZKZ-UHFFFAOYSA-N
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 261.35 | Molecular Weight (Monoisotopic): 261.0936 | AlogP: 2.11 | #Rotatable Bonds: 5 |
| Polar Surface Area: 50.94 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.76 | CX Basic pKa: 0.91 | CX LogP: 1.97 | CX LogD: 1.97 |
| Aromatic Rings: 2 | Heavy Atoms: 18 | QED Weighted: 0.84 | Np Likeness Score: -1.36 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
