| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2369351
Max Phase: Preclinical
Molecular Formula: C25H24Cl2N4O2S
Molecular Weight: 515.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCOC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3ccc(Cl)c(Cl)c3)cs2)cc1
Standard InChI: InChI=1S/C25H24Cl2N4O2S/c1-3-31(4-2)11-12-33-25(32)17-5-8-20(9-6-17)29-15-19(14-28)24-30-23(16-34-24)18-7-10-21(26)22(27)13-18/h5-10,13,15-16,29H,3-4,11-12H2,1-2H3/b19-15+
Standard InChI Key: NREHWXSTCZQXEU-XDJHFCHBSA-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: 515.47 | Molecular Weight (Monoisotopic): 514.0997 | AlogP: 6.59 | #Rotatable Bonds: 10 |
| Polar Surface Area: 78.25 | Molecular Species: BASE | HBA: 7 | HBD: 1 |
| #RO5 Violations: 2 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 2 |
| CX Acidic pKa: 13.74 | CX Basic pKa: 8.96 | CX LogP: 6.28 | CX LogD: 4.71 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.24 | Np Likeness Score: -1.89 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):