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4-(3-(2-aminopyrimidin-4-yl)-1H-indazol-5-yl)-2-methylbut-3-yn-2-ol ID: ALA5279159
Chembl Id: CHEMBL5279159
Max Phase: Preclinical
Molecular Formula: C16H15N5O
Molecular Weight: 293.33
Associated Items:
Names and Identifiers Canonical SMILES: CC(C)(O)C#Cc1ccc2[nH]nc(-c3ccnc(N)n3)c2c1
Standard InChI: InChI=1S/C16H15N5O/c1-16(2,22)7-5-10-3-4-12-11(9-10)14(21-20-12)13-6-8-18-15(17)19-13/h3-4,6,8-9,22H,1-2H3,(H,20,21)(H2,17,18,19)
Standard InChI Key: YYDZERROCWRVDT-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: 293.33Molecular Weight (Monoisotopic): 293.1277AlogP: 1.72#Rotatable Bonds: 1Polar Surface Area: 100.71Molecular Species: NEUTRALHBA: 5HBD: 3#RO5 Violations: ┄HBA (Lipinski): 6HBD (Lipinski): 4#RO5 Violations (Lipinski): ┄CX Acidic pKa: 11.75CX Basic pKa: 2.80CX LogP: 2.05CX LogD: 2.05Aromatic Rings: 3Heavy Atoms: 22QED Weighted: 0.59Np Likeness Score: -0.81
References 1. Halkina T, Henderson JL, Lin EY, Himmelbauer MK, Jones JH, Nevalainen M, Feng J, King K, Rooney M, Johnson JL, Marcotte DJ, Chodaparambil JV, Kumar PR, Patterson TA, Murugan P, Schuman E, Wong L, Hesson T, Lamore S, Bao C, Calhoun M, Certo H, Amaral B, Dillon GM, Gilfillan R, de Turiso FG.. (2021) Discovery of Potent and Brain-Penetrant Tau Tubulin Kinase 1 (TTBK1) Inhibitors that Lower Tau Phosphorylation In Vivo., 64 (9.0): [PMID:33944571 ] [10.1021/acs.jmedchem.1c00382 ]