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methyl 6-(benzylamino)-9H-pyrido[3,4-b]indole-3-carboxylate ID: ALA5290746
Chembl Id: CHEMBL5290746
Max Phase: Preclinical
Molecular Formula: C20H17N3O2
Molecular Weight: 331.38
Associated Items:
Names and Identifiers Canonical SMILES: COC(=O)c1cc2c(cn1)[nH]c1ccc(NCc3ccccc3)cc12
Standard InChI: InChI=1S/C20H17N3O2/c1-25-20(24)18-10-16-15-9-14(21-11-13-5-3-2-4-6-13)7-8-17(15)23-19(16)12-22-18/h2-10,12,21,23H,11H2,1H3
Standard InChI Key: JTYYMOMTGZSRFM-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: 331.38Molecular Weight (Monoisotopic): 331.1321AlogP: 4.11#Rotatable Bonds: 4Polar Surface Area: 67.01Molecular Species: NEUTRALHBA: 4HBD: 2#RO5 Violations: ┄HBA (Lipinski): 5HBD (Lipinski): 2#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.49CX Basic pKa: 3.28CX LogP: 3.26CX LogD: 3.26Aromatic Rings: 4Heavy Atoms: 25QED Weighted: 0.55Np Likeness Score: -0.68
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 ]
