| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3183421
Max Phase: Preclinical
Molecular Formula: C27H32N2O3S
Molecular Weight: 464.63
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: Cc1ccccc1CN1[C@@H](C)[C@H](c2ccccc2)Oc2cccc(NCC(C)C)c2S1(=O)=O
Standard InChI: InChI=1S/C27H32N2O3S/c1-19(2)17-28-24-15-10-16-25-27(24)33(30,31)29(18-23-14-9-8-11-20(23)3)21(4)26(32-25)22-12-6-5-7-13-22/h5-16,19,21,26,28H,17-18H2,1-4H3/t21-,26+/m0/s1
Standard InChI Key: JNJFGPBMJSRAAW-HFZDXXHNSA-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: 464.63 | Molecular Weight (Monoisotopic): 464.2134 | AlogP: 5.78 | #Rotatable Bonds: 6 |
| Polar Surface Area: 58.64 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 1 |
| #RO5 Violations: 1 | HBA (Lipinski): 5 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: | CX Basic pKa: 1.63 | CX LogP: 5.85 | CX LogD: 5.85 |
| Aromatic Rings: 3 | Heavy Atoms: 33 | QED Weighted: 0.50 | Np Likeness Score: -0.30 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):