| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4537512
Max Phase: Preclinical
Molecular Formula: C22H28O3
Molecular Weight: 340.46
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: O=C(O)CCCCC1=C[C@H]2C[C@@H](O)[C@H](/C=C/Cc3ccccc3)[C@H]2C1
Standard InChI: InChI=1S/C22H28O3/c23-21-15-18-13-17(9-4-5-12-22(24)25)14-20(18)19(21)11-6-10-16-7-2-1-3-8-16/h1-3,6-8,11,13,18-21,23H,4-5,9-10,12,14-15H2,(H,24,25)/b11-6+/t18-,19+,20-,21+/m0/s1
Standard InChI Key: XAPTYMPUCODQOW-KKWRYVEUSA-N
Associated Targets(non-human)
Cortical neurone 420 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: 340.46 | Molecular Weight (Monoisotopic): 340.2038 | AlogP: 4.37 | #Rotatable Bonds: 8 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.66 | CX Basic pKa: | CX LogP: 4.20 | CX LogD: 1.53 |
| Aromatic Rings: 1 | Heavy Atoms: 25 | QED Weighted: 0.55 | Np Likeness Score: 1.39 |
References
| 1. Abu Deiab GI, Croatt MP.. (2019) Synthetic approaches to isocarbacyclin and analogues as potential neuroprotective agents against ischemic stroke., 27 (2): [PMID:30545734] [10.1016/j.bmc.2018.12.010] |
Source
Source(1):