ID: ALA4793295
Chembl Id: CHEMBL4793295
PubChem CID: 72058112
Max Phase: Preclinical
Molecular Formula: C13H16N4OS2
Molecular Weight: 308.43
Molecule Type: Unknown
Associated Items:
Canonical SMILES: CC(C)NC(=O)CSc1nc(C=Cc2cccs2)n[nH]1
Standard InChI: InChI=1S/C13H16N4OS2/c1-9(2)14-12(18)8-20-13-15-11(16-17-13)6-5-10-4-3-7-19-10/h3-7,9H,8H2,1-2H3,(H,14,18)(H,15,16,17)
Standard InChI Key: BTMNBTPERWRQPI-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: 308.43 | Molecular Weight (Monoisotopic): 308.0766 | AlogP: 2.65 | #Rotatable Bonds: 6 |
| Polar Surface Area: 70.67 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 8.90 | CX Basic pKa: 0.50 | CX LogP: 3.39 | CX LogD: 3.38 |
| Aromatic Rings: 2 | Heavy Atoms: 20 | QED Weighted: 0.80 | Np Likeness Score: -2.80 |
| 1. University of Dundee. (2021) University of Dundee, Small-Polar-MMV Screening Library, [10.6019/CHEMBL3988442] |
Source(1):
