ID: ALA2349060
Chembl Id: CHEMBL2349060
PubChem CID: 11417800
Max Phase: Preclinical
Molecular Formula: C26H42O2
Molecular Weight: 386.62
Molecule Type: Small molecule
Associated Items:
Synonyms: Strongylodiol D | Strongylodiol D|(6R)-24-methylpentacosa-2,4,16-triyne-1,6-diol|CHEMBL2349060
Canonical SMILES: CC(C)CCCCCCC#CCCCCCCCCC[C@@H](O)C#CC#CCO
Standard InChI: InChI=1S/C26H42O2/c1-25(2)21-17-14-12-10-8-6-4-3-5-7-9-11-13-15-18-22-26(28)23-19-16-20-24-27/h25-28H,3,5,7-15,17-18,21-22,24H2,1-2H3/t26-/m1/s1
Standard InChI Key: RAXHFMNIGMNARH-AREMUKBSSA-N
| Activity Type | Relation | Activity value | Units | Action Type | Journal | PubMed Id | doi | Assay Aladdin ID |
|---|
| Natural Product: Yes | 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: 386.62 | Molecular Weight (Monoisotopic): 386.3185 | AlogP: 5.86 | #Rotatable Bonds: 15 |
| Polar Surface Area: 40.46 | Molecular Species: NEUTRAL | HBA: 2 | HBD: 2 |
| #RO5 Violations: 1 | HBA (Lipinski): 2 | HBD (Lipinski): 2 | #RO5 Violations (Lipinski): 1 |
| CX Acidic pKa: 12.62 | CX Basic pKa: ┄ | CX LogP: 8.11 | CX LogD: 8.11 |
| Aromatic Rings: ┄ | Heavy Atoms: 28 | QED Weighted: 0.27 | Np Likeness Score: 1.50 |
| 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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