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ethyl 4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate ID: ALA5266498
Chembl Id: CHEMBL5266498
Max Phase: Preclinical
Molecular Formula: C16H16N2O3
Molecular Weight: 284.31
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)c1ncc2[nH]c3ccccc3c2c1COC
Standard InChI: InChI=1S/C16H16N2O3/c1-3-21-16(19)15-11(9-20-2)14-10-6-4-5-7-12(10)18-13(14)8-17-15/h4-8,18H,3,9H2,1-2H3
Standard InChI Key: IUHKSTINHDUYRO-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: 284.31Molecular Weight (Monoisotopic): 284.1161AlogP: 3.04#Rotatable Bonds: 4Polar Surface Area: 64.21Molecular Species: NEUTRALHBA: 4HBD: 1#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.62CX Basic pKa: 1.76CX LogP: 2.30CX LogD: 2.30Aromatic Rings: 3Heavy Atoms: 21QED Weighted: 0.75Np Likeness Score: -0.14
References 1. Beato A, Gori A, Boucherle B, Peuchmaur M, Haudecoeur R.. (2021) β-Carboline as a Privileged Scaffold for Multitarget Strategies in Alzheimer's Disease Therapy., 64 (3.0): [PMID:33528252 ] [10.1021/acs.jmedchem.0c01887 ]
