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SID51086321
ID: ALA1335893
Chembl Id: CHEMBL1335893
Cas Number: 872988-12-0
PubChem CID: 7207512
Max Phase: Preclinical
Molecular Formula: C19H20N4OS2
Molecular Weight: 384.53
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCc1ccc(NC(=O)CSc2ccc(-c3sc(C)nc3C)nn2)cc1
Standard InChI: InChI=1S/C19H20N4OS2/c1-4-14-5-7-15(8-6-14)21-17(24)11-25-18-10-9-16(22-23-18)19-12(2)20-13(3)26-19/h5-10H,4,11H2,1-3H3,(H,21,24)
Standard InChI Key: MGXDAEVSDBSDJP-UHFFFAOYSA-N
Associated Targets(Human)
Associated Targets(non-human)
Molecule Features
| 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 |
Drug Indications
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
Mechanisms of Action
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
Calculated Properties
| Molecular Weight: 384.53 | Molecular Weight (Monoisotopic): 384.1079 | AlogP: 4.51 | #Rotatable Bonds: 6 |
| Polar Surface Area: 67.77 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 1 |
| #RO5 Violations: ┄ | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 13.91 | CX Basic pKa: 2.53 | CX LogP: 3.50 | CX LogD: 3.50 |
| Aromatic Rings: 3 | Heavy Atoms: 26 | QED Weighted: 0.63 | Np Likeness Score: -2.34 |
References
| 1. PubChem BioAssay data set, |
