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ethyl 6-hydroxy-4-(methoxymethyl)-9H-pyrido[3,4-b]indole-3-carboxylate ID: ALA5290464
Chembl Id: CHEMBL5290464
Max Phase: Preclinical
Molecular Formula: C16H16N2O4
Molecular Weight: 300.31
Associated Items:
Names and Identifiers Canonical SMILES: CCOC(=O)c1ncc2[nH]c3ccc(O)cc3c2c1COC
Standard InChI: InChI=1S/C16H16N2O4/c1-3-22-16(20)15-11(8-21-2)14-10-6-9(19)4-5-12(10)18-13(14)7-17-15/h4-7,18-19H,3,8H2,1-2H3
Standard InChI Key: VJVAWKPXJCDEQG-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: 300.31Molecular Weight (Monoisotopic): 300.1110AlogP: 2.74#Rotatable Bonds: 4Polar Surface Area: 84.44Molecular Species: NEUTRALHBA: 5HBD: 2#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 9.43CX Basic pKa: 2.11CX LogP: 1.99CX LogD: 1.99Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.72Np Likeness Score: 0.21
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 ]
