| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA2369347
Max Phase: Preclinical
Molecular Formula: C25H25BrN4O2S
Molecular Weight: 525.47
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: CCN(CC)CCOC(=O)c1ccc(N/C=C(\C#N)c2nc(-c3ccc(Br)cc3)cs2)cc1
Standard InChI: InChI=1S/C25H25BrN4O2S/c1-3-30(4-2)13-14-32-25(31)19-7-11-22(12-8-19)28-16-20(15-27)24-29-23(17-33-24)18-5-9-21(26)10-6-18/h5-12,16-17,28H,3-4,13-14H2,1-2H3/b20-16+
Standard InChI Key: RFVQZGPUMFYQHO-CAPFRKAQSA-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: 525.47 | Molecular Weight (Monoisotopic): 524.0882 | AlogP: 6.05 | #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: 5.84 | CX LogD: 4.28 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.26 | Np Likeness Score: -1.79 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):