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ID: ALA484180
Max Phase: Preclinical
Molecular Formula: C31H52O3
Molecular Weight: 472.75
Molecule Type: Small molecule
Associated Items:
Representations Canonical SMILES: CCCCCCCCCCCC(=O)c1cc(C)cc(C(=O)CCCCCCCCCCC)c1O
Standard InChI: InChI=1S/C31H52O3/c1-4-6-8-10-12-14-16-18-20-22-29(32)27-24-26(3)25-28(31(27)34)30(33)23-21-19-17-15-13-11-9-7-5-2/h24-25,34H,4-23H2,1-3H3
Standard InChI Key: GPFXRCHFIXNWER-UHFFFAOYSA-N
Associated Targets(Human) Associated Targets(non-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
Properties Molecular Weight: 472.75Molecular Weight (Monoisotopic): 472.3916AlogP: 9.91#Rotatable Bonds: 22Polar Surface Area: 54.37Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1CX Acidic pKa: 9.17CX Basic pKa: CX LogP: 12.00CX LogD: 11.99Aromatic Rings: 1Heavy Atoms: 34QED Weighted: 0.13Np Likeness Score: 0.16
References 1. Oslund RC, Cermak N, Verlinde CL, Gelb MH.. (2008) Simplified YM-26734 inhibitors of secreted phospholipase A2 group IIA., 18 (20): [PMID:18818074 ] [10.1016/j.bmcl.2008.09.041 ]
