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1-(4-hydroxybenzyl)-6-isopropyl-3-(((3-methoxybenzyl)amino)methyl)-1H-indole-2-carboxylic acid ID: ALA5199296
Chembl Id: CHEMBL5199296
PubChem CID: 168292240
Max Phase: Preclinical
Molecular Formula: C28H30N2O4
Molecular Weight: 458.56
Associated Items:
Names and Identifiers Canonical SMILES: COc1cccc(CNCc2c(C(=O)O)n(Cc3ccc(O)cc3)c3cc(C(C)C)ccc23)c1
Standard InChI: InChI=1S/C28H30N2O4/c1-18(2)21-9-12-24-25(16-29-15-20-5-4-6-23(13-20)34-3)27(28(32)33)30(26(24)14-21)17-19-7-10-22(31)11-8-19/h4-14,18,29,31H,15-17H2,1-3H3,(H,32,33)
Standard InChI Key: AVZONOPHTLTWRR-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: 458.56Molecular Weight (Monoisotopic): 458.2206AlogP: 5.52#Rotatable Bonds: 9Polar Surface Area: 83.72Molecular Species: ZWITTERIONHBA: 5HBD: 3#RO5 Violations: 1HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 1CX Acidic pKa: 3.12CX Basic pKa: 8.56CX LogP: 3.19CX LogD: 3.17Aromatic Rings: 4Heavy Atoms: 34QED Weighted: 0.31Np Likeness Score: -0.70
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 ]