| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA3184271
Max Phase: Preclinical
Molecular Formula: C28H26N2O6
Molecular Weight: 486.52
Molecule Type: Small molecule
Associated Items:
Representations
Canonical SMILES: O=C(O)[C@@H]1[C@@H](CO)[C@@H]2Cn3c(ccc(/C=C/c4ccccc4)c3=O)[C@@H]2N1Cc1ccc2c(c1)OCO2
Standard InChI: InChI=1S/C28H26N2O6/c31-15-21-20-14-29-22(10-9-19(27(29)32)8-6-17-4-2-1-3-5-17)25(20)30(26(21)28(33)34)13-18-7-11-23-24(12-18)36-16-35-23/h1-12,20-21,25-26,31H,13-16H2,(H,33,34)/b8-6+/t20-,21-,25+,26-/m0/s1
Standard InChI Key: JUBZNFCZFZOAAP-KURLUARPSA-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: 486.52 | Molecular Weight (Monoisotopic): 486.1791 | AlogP: 3.00 | #Rotatable Bonds: 6 |
| Polar Surface Area: 101.23 | Molecular Species: ACID | HBA: 7 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 1.09 | CX Basic pKa: 8.05 | CX LogP: -0.52 | CX LogD: -0.59 |
| Aromatic Rings: 3 | Heavy Atoms: 36 | QED Weighted: 0.55 | Np Likeness Score: 0.13 |
References
| 1. PubChem BioAssay data set, |
Source
Source(1):