| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3188710
Max Phase: Preclinical
Molecular Formula: C28H28N4O2
Molecular Weight: 452.56
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(c1ccncc1)N1CCCCN2[C@H](C1)[C@H](c1ccc(C#Cc3ccccn3)cc1)[C@@H]2CO
Standard InChI: InChI=1S/C28H28N4O2/c33-20-26-27(22-9-6-21(7-10-22)8-11-24-5-1-2-14-30-24)25-19-31(17-3-4-18-32(25)26)28(34)23-12-15-29-16-13-23/h1-2,5-7,9-10,12-16,25-27,33H,3-4,17-20H2/t25-,26+,27+/m1/s1
Standard InChI Key: AYDDHWHJBISHKO-PVHODMMVSA-N
Associated Targets(Human)
Caspase-6 1213 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: 452.56 | Molecular Weight (Monoisotopic): 452.2212 | AlogP: 2.94 | #Rotatable Bonds: 3 |
| Polar Surface Area: 69.56 | Molecular Species: NEUTRAL | HBA: 5 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 6 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: 8.39 | CX LogP: 2.70 | CX LogD: 1.66 |
| Aromatic Rings: 3 | Heavy Atoms: 34 | QED Weighted: 0.62 | Np Likeness Score: -0.73 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):