ID: ALA2349065
Chembl Id: CHEMBL2349065
PubChem CID: 71545416
Max Phase: Preclinical
Molecular Formula: C25H42O4
Molecular Weight: 406.61
Molecule Type: Small molecule
Associated Items:
Synonyms: Petrosiol A | Petrosiol A|CHEMBL2349065
Canonical SMILES: CCCCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO
Standard InChI: InChI=1S/C25H42O4/c1-2-3-4-5-6-7-8-9-10-11-12-13-14-15-17-20-23(27)25(29)24(28)21-18-16-19-22-26/h9-10,23-29H,2-8,11-15,17,20,22H2,1H3/b10-9-/t23-,24+,25+/m0/s1
Standard InChI Key: OCOSAPZCXDXMOA-SXRUTACXSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
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| 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: 406.61 | Molecular Weight (Monoisotopic): 406.3083 | AlogP: 4.11 | #Rotatable Bonds: 17 |
| 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: 5.72 | CX LogD: 5.72 |
| Aromatic Rings: ┄ | Heavy Atoms: 29 | QED Weighted: 0.17 | Np Likeness Score: 1.78 |
| 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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