ID: ALA2349064
Chembl Id: CHEMBL2349064
PubChem CID: 71545563
Max Phase: Preclinical
Molecular Formula: C26H44O4
Molecular Weight: 420.63
Molecule Type: Small molecule
Associated Items:
Synonyms: Petrosiol B | Petrosiol B|CHEMBL2349064
Canonical SMILES: CC(C)CCCCCC/C=C\CCCCCCC[C@H](O)[C@@H](O)[C@H](O)C#CC#CCO
Standard InChI: InChI=1S/C26H44O4/c1-23(2)19-15-12-10-8-6-4-3-5-7-9-11-13-16-20-24(28)26(30)25(29)21-17-14-18-22-27/h3-4,23-30H,5-13,15-16,19-20,22H2,1-2H3/b4-3-/t24-,25+,26+/m0/s1
Standard InChI Key: XHUCVXPLRGMGKS-YQYMCEQDSA-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: 4.35 | #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: 6.01 | CX LogD: 6.01 |
| Aromatic Rings: ┄ | Heavy Atoms: 30 | QED Weighted: 0.16 | Np Likeness Score: 1.74 |
| 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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