4-(3-(2-aminopyrimidin-4-yl)-1-methyl-1H-pyrazolo[3,4-c]pyridin-5-yl)-2-methylbut-3-yn-2-ol

ID: ALA5275588

Chembl Id: CHEMBL5275588

Max Phase: Preclinical

Molecular Formula: C16H16N6O

Molecular Weight: 308.35

Associated Items:

Names and Identifiers

Canonical SMILES:  Cn1nc(-c2ccnc(N)n2)c2cc(C#CC(C)(C)O)ncc21

Standard InChI:  InChI=1S/C16H16N6O/c1-16(2,23)6-4-10-8-11-13(9-19-10)22(3)21-14(11)12-5-7-18-15(17)20-12/h5,7-9,23H,1-3H3,(H2,17,18,20)

Standard InChI Key:  LQLYIUVXYYAOKA-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA5275588

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Associated Targets(Human)

TTBK1 Tbio Tau-tubulin kinase 1 (179 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Topical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Calculated Properties

Molecular Weight: 308.35Molecular Weight (Monoisotopic): 308.1386AlogP: 1.13#Rotatable Bonds: 1
Polar Surface Area: 102.74Molecular Species: NEUTRALHBA: 7HBD: 2
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 13.63CX Basic pKa: 2.75CX LogP: 1.34CX LogD: 1.34
Aromatic Rings: 3Heavy Atoms: 23QED Weighted: 0.65Np Likeness Score: -0.69

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]

Source