ID: ALA2349062
Chembl Id: CHEMBL2349062
PubChem CID: 71545565
Max Phase: Preclinical
Molecular Formula: C26H44O4
Molecular Weight: 420.63
Molecule Type: Small molecule
Associated Items:
Synonyms: Petrosiol D | Petrosiol D|CHEMBL2349062
Canonical SMILES: CCCCCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO
Standard InChI: InChI=1S/C26H44O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-16-18-21-24(28)26(30)25(29)22-19-17-20-23-27/h10-11,24-30H,2-9,12-16,18,21,23H2,1H3/b11-10-/t24-,25+,26+/m0/s1
Standard InChI Key: JTSCWXAFGDUCRK-RVRXMZCVSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| 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 |
| MESH ID | MESH Heading | EFO IDs | EFO Terms | Max Phase for Indication | References |
|---|
| Mechanism of Action | Action Type | target ID | Target Name | Target Type | Target Organism | Binding Site Name | References |
|---|
| Molecular Weight: 420.63 | Molecular Weight (Monoisotopic): 420.3240 | AlogP: 4.50 | #Rotatable Bonds: 18 |
| Polar Surface Area: 80.92 | Molecular Species: NEUTRAL | HBA: 4 | HBD: 4 |
| #RO5 Violations: ┄ | HBA (Lipinski): 4 | HBD (Lipinski): 4 | #RO5 Violations (Lipinski): ┄ |
| CX Acidic pKa: 12.06 | CX Basic pKa: ┄ | CX LogP: 6.17 | CX LogD: 6.17 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.15 | Np Likeness Score: 1.72 |
| 1. Choi BK, Cha BY, Yagyu T, Woo JT, Ojika M.. (2013) Sponge-derived acetylenic alcohols, petrosiols, inhibit proliferation and migration of platelet-derived growth factor (PDGF)-induced vascular smooth muscle cells., 21 (7): [PMID:23415061] [10.1016/j.bmc.2013.01.039] |
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