| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2004532
Max Phase: Preclinical
Molecular Formula: C16H9N3O3S
Molecular Weight: 323.33
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(Nc1ccc2c(c1)C(=O)NC2=O)c1nc2ccccc2s1
Standard InChI: InChI=1S/C16H9N3O3S/c20-13-9-6-5-8(7-10(9)14(21)19-13)17-15(22)16-18-11-3-1-2-4-12(11)23-16/h1-7H,(H,17,22)(H,19,20,21)
Standard InChI Key: MIXXBFHGLIDTOW-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: 323.33 | Molecular Weight (Monoisotopic): 323.0365 | AlogP: 2.43 | #Rotatable Bonds: 2 |
| Polar Surface Area: 88.16 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 8.37 | CX Basic pKa: | CX LogP: 2.30 | CX LogD: 2.26 |
| Aromatic Rings: 3 | Heavy Atoms: 23 | QED Weighted: 0.71 | Np Likeness Score: -1.80 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):