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1-(4-hydroxybenzyl)-3-(((3-methoxybenzyl)amino)methyl)-1H-indole-2-carboxylic acid ID: ALA5176320
Chembl Id: CHEMBL5176320
PubChem CID: 168276545
Max Phase: Preclinical
Molecular Formula: C25H24N2O4
Molecular Weight: 416.48
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc(CNCc2c(C(=O)O)n(Cc3ccc(O)cc3)c3ccccc23)c1
Standard InChI: InChI=1S/C25H24N2O4/c1-31-20-6-4-5-18(13-20)14-26-15-22-21-7-2-3-8-23(21)27(24(22)25(29)30)16-17-9-11-19(28)12-10-17/h2-13,26,28H,14-16H2,1H3,(H,29,30)
Standard InChI Key: LHRBJBIVVRMZCH-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: 416.48Molecular Weight (Monoisotopic): 416.1736AlogP: 4.39#Rotatable Bonds: 8Polar Surface Area: 83.72Molecular Species: ZWITTERIONHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): ┄CX Acidic pKa: 3.12CX Basic pKa: 8.55CX LogP: 1.95CX LogD: 1.92Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.40Np Likeness Score: -0.81
References 1. Gao Z, Fan T, Chen L, Yang M, Wai Wong VK, Chen D, Liu Z, Zhou Y, Wu W, Qiu Z, Zhang C, Li Y, Jiang Y.. (2022) Design, synthesis and antitumor evaluation of novel 1H-indole-2-carboxylic acid derivatives targeting 14-3-3η protein., 238 [PMID:35525080 ] [10.1016/j.ejmech.2022.114402 ]