| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2005851
Max Phase: Preclinical
Molecular Formula: C20H15N5OS
Molecular Weight: 373.44
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1nc2cc(-c3nc4cc(NC(=O)c5cccs5)ccc4[nH]3)ccc2[nH]1
Standard InChI: InChI=1S/C20H15N5OS/c1-11-21-14-6-4-12(9-16(14)22-11)19-24-15-7-5-13(10-17(15)25-19)23-20(26)18-3-2-8-27-18/h2-10H,1H3,(H,21,22)(H,23,26)(H,24,25)
Standard InChI Key: ZJQTTZRQFIZKLN-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: 373.44 | Molecular Weight (Monoisotopic): 373.0997 | AlogP: 4.73 | #Rotatable Bonds: 3 |
| Polar Surface Area: 86.46 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 3 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 3 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 11.41 | CX Basic pKa: 6.14 | CX LogP: 3.70 | CX LogD: 3.68 |
| Aromatic Rings: 5 | Heavy Atoms: 27 | QED Weighted: 0.43 | Np Likeness Score: -2.02 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):