ID: ALA4083855
Max Phase: Preclinical
Molecular Formula: C17H13ClN4O3S2
Molecular Weight: 420.90
Molecule Type: Small molecule
Associated Items:
Canonical SMILES: Cc1ccc(-c2nc(NS(=O)(=O)c3cccc4nonc34)sc2C)cc1Cl
Standard InChI: InChI=1S/C17H13ClN4O3S2/c1-9-6-7-11(8-12(9)18)15-10(2)26-17(19-15)22-27(23,24)14-5-3-4-13-16(14)21-25-20-13/h3-8H,1-2H3,(H,19,22)
Standard InChI Key: UCXPADFLLYEOSG-UHFFFAOYSA-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: 420.90 | Molecular Weight (Monoisotopic): 420.0118 | AlogP: 4.42 | #Rotatable Bonds: 4 |
| Polar Surface Area: 97.98 | Molecular Species: ACID | HBA: 7 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 6.47 | CX Basic pKa: 0.13 | CX LogP: 4.95 | CX LogD: 4.27 |
| Aromatic Rings: 4 | Heavy Atoms: 27 | QED Weighted: 0.52 | Np Likeness Score: -2.50 |
| 1. (2013) TASPASE1 inhibitors and their uses, |
Source(1):
