| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3182471
Max Phase: Preclinical
Molecular Formula: C21H21N3O3S
Molecular Weight: 395.48
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccc(-n2cccc2)cc1)N1CCN(S(=O)(=O)c2ccccc2)CC1
Standard InChI: InChI=1S/C21H21N3O3S/c25-21(18-8-10-19(11-9-18)22-12-4-5-13-22)23-14-16-24(17-15-23)28(26,27)20-6-2-1-3-7-20/h1-13H,14-17H2
Standard InChI Key: GYMQUTDNCBQUEC-UHFFFAOYSA-N
Associated Targets(Human)
Caspase-6 1213 Activities
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 |
|---|
Properties
| Molecular Weight: 395.48 | Molecular Weight (Monoisotopic): 395.1304 | AlogP: 2.62 | #Rotatable Bonds: 4 |
| Polar Surface Area: 62.62 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 2.92 | CX LogD: 2.92 |
| Aromatic Rings: 3 | Heavy Atoms: 28 | QED Weighted: 0.68 | Np Likeness Score: -2.06 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):