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ethyl 6-methoxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate ID: ALA5280240
Chembl Id: CHEMBL5280240
Max Phase: Preclinical
Molecular Formula: C17H18N2O4
Molecular Weight: 314.34
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)c1ncc2[nH]c3ccc(OC)cc3c2c1COC
Standard InChI: InChI=1S/C17H18N2O4/c1-4-23-17(20)16-12(9-21-2)15-11-7-10(22-3)5-6-13(11)19-14(15)8-18-16/h5-8,19H,4,9H2,1-3H3
Standard InChI Key: BYMDBFGHCDTBMT-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: 314.34Molecular Weight (Monoisotopic): 314.1267AlogP: 3.05#Rotatable Bonds: 5Polar Surface Area: 73.44Molecular Species: NEUTRALHBA: 5HBD: 1#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.73CX Basic pKa: 2.10CX LogP: 2.14CX LogD: 2.14Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.73Np Likeness Score: -0.16
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 ]
