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Strongylodiol C ID: ALA2349061
Chembl Id: CHEMBL2349061
PubChem CID: 10548347
Max Phase: Preclinical
Molecular Formula: C26H44O2
Molecular Weight: 388.64
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Synonyms: Strongylodiol C | Strongylodiol C|CHEMBL2349061|(Z,6R)-24-Methylpentacos-16-en-2,4-diyne-1,6-diol
Canonical SMILES: CC(C)CCCCCC/C=C\CCCCCCCCC[C@@H](O)C#CC#CCO
Standard InChI: InChI=1S/C26H44O2/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/h4,6,25-28H,3,5,7-15,17-18,21-22,24H2,1-2H3/b6-4-/t26-/m1/s1
Standard InChI Key: PQJKCAKDOAODCG-YEDKSTMZSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: NoChirality: NoAvailability: NoProdrug: 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: 388.64Molecular Weight (Monoisotopic): 388.3341AlogP: 6.41#Rotatable Bonds: 17Polar Surface Area: 40.46Molecular Species: NEUTRALHBA: 2HBD: 2#RO5 Violations: 1HBA (Lipinski): 2HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 12.62CX Basic pKa: ┄CX LogP: 8.16CX LogD: 8.16Aromatic Rings: ┄Heavy Atoms: 28QED Weighted: 0.17Np Likeness Score: 1.67
References 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 ]