phytoprostane A1
ID: ALA2447940
Chembl Id: CHEMBL2447940
PubChem CID: 73351172
Max Phase: Preclinical
Molecular Formula: C19H30O3
Molecular Weight: 306.45
Molecule Type: Small molecule
Associated Items:
Names and Identifiers
Canonical SMILES: CCC(C)/C=C/C1C=CC(=O)C1CCCCCCCC(=O)O
Standard InChI: InChI=1S/C19H30O3/c1-3-15(2)11-12-16-13-14-18(20)17(16)9-7-5-4-6-8-10-19(21)22/h11-17H,3-10H2,1-2H3,(H,21,22)/b12-11+
Standard InChI Key: ZZZFQVVLXDQCSN-VAWYXSNFSA-N
Alternative Forms
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 |
|---|
Calculated Properties
| Molecular Weight: 306.45 | Molecular Weight (Monoisotopic): 306.2195 | AlogP: 4.78 | #Rotatable Bonds: 11 |
| Polar Surface Area: 54.37 | Molecular Species: ACID | HBA: 2 | HBD: 1 |
| #RO5 Violations: 0 | HBA (Lipinski): 3 | HBD (Lipinski): 1 | #RO5 Violations (Lipinski): 0 |
| CX Acidic pKa: 4.78 | CX Basic pKa: | CX LogP: 5.37 | CX LogD: 2.80 |
| Aromatic Rings: 0 | Heavy Atoms: 22 | QED Weighted: 0.44 | Np Likeness Score: 1.83 |
References
| 1. Unpublished dataset, |
Source
Source(1):