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3-{4-[1-(2-ethoxyethyl)-1H-indol-3-yl]piperidin-1-ylmethyl}benzoic acid ID: ALA223881
Chembl Id: CHEMBL223881
PubChem CID: 11361769
Max Phase: Preclinical
Molecular Formula: C25H30N2O3
Molecular Weight: 406.53
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CCOCCn1cc(C2CCN(Cc3ccc(C(=O)O)cc3)CC2)c2ccccc21
Standard InChI: InChI=1S/C25H30N2O3/c1-2-30-16-15-27-18-23(22-5-3-4-6-24(22)27)20-11-13-26(14-12-20)17-19-7-9-21(10-8-19)25(28)29/h3-10,18,20H,2,11-17H2,1H3,(H,28,29)
Standard InChI Key: FTXDYUFGZQUOPZ-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: 406.53Molecular Weight (Monoisotopic): 406.2256AlogP: 4.76#Rotatable Bonds: 8Polar Surface Area: 54.70Molecular Species: ZWITTERIONHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.66CX Basic pKa: 9.26CX LogP: 1.74CX LogD: 1.74Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.55Np Likeness Score: -1.10
References 1. Fonquerna S, Miralpeix M, Pagès L, Puig C, Cardús A, Antón F, Cárdenas A, Vilella D, Aparici M, Calaf E, Prieto J, Gras J, Huerta JM, Warrellow G, Beleta J, Ryder H.. (2004) Synthesis and structure-activity relationships of novel histamine H1 antagonists: indolylpiperidinyl benzoic acid derivatives., 47 (25): [PMID:15566302 ] [10.1021/jm0498203 ]