| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
ID: ALA4467053
Max Phase: Preclinical
Molecular Formula: C21H34O3
Molecular Weight: 334.50
Molecule Type: Unknown
Associated Items:
Representations
Canonical SMILES: CCCCCC/C=C/[C@@H]1[C@H]2CC(CCCCC(=O)O)=C[C@H]2C[C@H]1O
Standard InChI: InChI=1S/C21H34O3/c1-2-3-4-5-6-7-11-18-19-14-16(10-8-9-12-21(23)24)13-17(19)15-20(18)22/h7,11,13,17-20,22H,2-6,8-10,12,14-15H2,1H3,(H,23,24)/b11-7+/t17-,18+,19-,20+/m0/s1
Standard InChI Key: HHWBKQZQINGQHD-CNUPHSLSSA-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: 334.50 | Molecular Weight (Monoisotopic): 334.2508 | AlogP: 5.10 | #Rotatable Bonds: 11 |
| Polar Surface Area: 57.53 | Molecular Species: ACID | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 3 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 4.66 | CX Basic pKa: | CX LogP: 4.85 | CX LogD: 2.17 |
| Aromatic Rings: 0 | Heavy Atoms: 24 | QED Weighted: 0.41 | Np Likeness Score: 1.79 |
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):