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tert-butyl 9H-pyrido[3,4-b]indole-3-carboxylate ID: ALA509197
Chembl Id: CHEMBL509197
Max Phase: Preclinical
Molecular Formula: C16H16N2O2
Molecular Weight: 268.32
Molecule Type: Small molecule
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(C)OC(=O)c1cc2c(cn1)[nH]c1ccccc12
Standard InChI: InChI=1S/C16H16N2O2/c1-16(2,3)20-15(19)13-8-11-10-6-4-5-7-12(10)18-14(11)9-17-13/h4-9,18H,1-3H3
Standard InChI Key: FVFFDKKTXYVCCW-UHFFFAOYSA-N
Associated Targets(Human) Molecule Features Natural Product: NoOral: NoChemical Probe: NoParenteral: NoMolecule Type: Small moleculeTopical: 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: 268.32Molecular Weight (Monoisotopic): 268.1212AlogP: 3.67#Rotatable Bonds: 1Polar Surface Area: 54.98Molecular Species: NEUTRALHBA: 3HBD: 1#RO5 Violations: ┄HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): ┄CX Acidic pKa: 12.00CX Basic pKa: 2.08CX LogP: 3.12CX LogD: 3.12Aromatic Rings: 3Heavy Atoms: 20QED Weighted: 0.68Np Likeness Score: -0.12
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 ]
