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3-[4-hydroxy-3-(1,1,4,4-tetramethyl-7-pentoxy-tetralin-6-yl)phenyl]propanoic acid ID: ALA5278384
Chembl Id: CHEMBL5278384
Max Phase: Preclinical
Molecular Formula: C28H38O4
Molecular Weight: 438.61
Associated Items:
Names and Identifiers Canonical SMILES: CCCCCOc1cc2c(cc1-c1cc(CCC(=O)O)ccc1O)C(C)(C)CCC2(C)C
Standard InChI: InChI=1S/C28H38O4/c1-6-7-8-15-32-25-18-23-22(27(2,3)13-14-28(23,4)5)17-21(25)20-16-19(9-11-24(20)29)10-12-26(30)31/h9,11,16-18,29H,6-8,10,12-15H2,1-5H3,(H,30,31)
Standard InChI Key: FJNDNCQJXVNDJM-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Topical: 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: 438.61Molecular Weight (Monoisotopic): 438.2770AlogP: 6.99#Rotatable Bonds: 9Polar Surface Area: 66.76Molecular Species: ACIDHBA: 3HBD: 2#RO5 Violations: 1HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 1CX Acidic pKa: 4.04CX Basic pKa: ┄CX LogP: 7.64CX LogD: 4.49Aromatic Rings: 2Heavy Atoms: 32QED Weighted: 0.41Np Likeness Score: 0.76