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6-Acetyl-7-[6-(4-acetyl-3-hydroxy-2-propyl-phenoxy)-hexyloxy]-chroman-2-carboxylic acid ID: ALA53252
Chembl Id: CHEMBL53252
PubChem CID: 14329749
Max Phase: Preclinical
Molecular Formula: C29H36O8
Molecular Weight: 512.60
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCCc1c(OCCCCCCOc2cc3c(cc2C(C)=O)CCC(C(=O)O)O3)ccc(C(C)=O)c1O
Standard InChI: InChI=1S/C29H36O8/c1-4-9-22-24(13-11-21(18(2)30)28(22)32)35-14-7-5-6-8-15-36-27-17-26-20(16-23(27)19(3)31)10-12-25(37-26)29(33)34/h11,13,16-17,25,32H,4-10,12,14-15H2,1-3H3,(H,33,34)
Standard InChI Key: WJVCTWDPIDDNBR-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
Calculated Properties Molecular Weight: 512.60Molecular Weight (Monoisotopic): 512.2410AlogP: 5.55#Rotatable Bonds: 14Polar Surface Area: 119.36Molecular Species: ACIDHBA: 7HBD: 2#RO5 Violations: 2HBA (Lipinski): 8HBD (Lipinski): 2#RO5 Violations (Lipinski): 2CX Acidic pKa: 3.21CX Basic pKa: ┄CX LogP: 5.81CX LogD: 2.36Aromatic Rings: 2Heavy Atoms: 37QED Weighted: 0.25Np Likeness Score: 0.35
References 1. Cohen N, Weber G, Banner BL, Lopresti RJ, Schaer B, Focella A, Zenchoff GB, Chiu AM, Todaro L, O'Donnell M.. (1989) 3,4-Dihydro-2H-1-benzopyran-2-carboxylic acids and related compounds as leukotriene antagonists., 32 (8): [PMID:2547071 ] [10.1021/jm00128a028 ]