| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4547897
Max Phase: Preclinical
Molecular Formula: C18H22N2O6
Molecular Weight: 362.38
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: COc1cc(/C=C2\C(=O)N3CCC[C@H]3C(=O)N2OC)cc(OC)c1OC
Standard InChI: InChI=1S/C18H22N2O6/c1-23-14-9-11(10-15(24-2)16(14)25-3)8-13-17(21)19-7-5-6-12(19)18(22)20(13)26-4/h8-10,12H,5-7H2,1-4H3/b13-8+/t12-/m0/s1
Standard InChI Key: MWDBUVLYXZHSKN-OXBCTQFSSA-N
Associated Targets(Human)
Caspase-3 3632 Activities
Molecule Features
| Natural Product: No | Oral: No | Chemical Probe: No | Parenteral: No |
| Molecule Type: Unknown | 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: 362.38 | Molecular Weight (Monoisotopic): 362.1478 | AlogP: 1.45 | #Rotatable Bonds: 5 |
| Polar Surface Area: 77.54 | Molecular Species: NEUTRAL | HBA: 6 | HBD: 0 |
| #RO5 Violations: 0 | HBA (Lipinski): 8 | HBD (Lipinski): 0 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: | CX Basic pKa: | CX LogP: 0.66 | CX LogD: 0.66 |
| Aromatic Rings: 1 | Heavy Atoms: 26 | QED Weighted: 0.74 | Np Likeness Score: 0.33 |
References
| 1. Tian X, Feng J, Fan SM, Zhen XL, Han JR, Liu SX.. (2016) Synthesis and activity evaluation of the cyclic dipeptides arylidene N-alkoxydiketopiperazines., 24 (21): [PMID:27594550] [10.1016/j.bmc.2016.08.038] |
Source
Source(1):