| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2002850
Max Phase: Preclinical
Molecular Formula: C20H22N2O5S
Molecular Weight: 402.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: COc1ccc(C)cc1NC(=O)CCS(=O)(=O)c1ccc2c(c1)CC(=O)N2C
Standard InChI: InChI=1S/C20H22N2O5S/c1-13-4-7-18(27-3)16(10-13)21-19(23)8-9-28(25,26)15-5-6-17-14(11-15)12-20(24)22(17)2/h4-7,10-11H,8-9,12H2,1-3H3,(H,21,23)
Standard InChI Key: QCCGUOXIVMXEDC-UHFFFAOYSA-N
Associated Targets(Human)
Apoptotic protease-activating factor 1 1188 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: 402.47 | Molecular Weight (Monoisotopic): 402.1249 | AlogP: 2.33 | #Rotatable Bonds: 6 |
| Polar Surface Area: 92.78 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 7 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.56 | CX Basic pKa: | CX LogP: 1.43 | CX LogD: 1.43 |
| Aromatic Rings: 2 | Heavy Atoms: 28 | QED Weighted: 0.80 | Np Likeness Score: -1.73 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):