ID: ALA2326726

Max Phase: Preclinical

Molecular Formula: C13H16ClF3N6O

Molecular Weight: 364.76

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CNc1nc(Nc2cnn(CC(C)(C)O)c2Cl)ncc1C(F)(F)F

Standard InChI:  InChI=1S/C13H16ClF3N6O/c1-12(2,24)6-23-9(14)8(5-20-23)21-11-19-4-7(13(15,16)17)10(18-3)22-11/h4-5,24H,6H2,1-3H3,(H2,18,19,21,22)

Standard InChI Key:  IKBCWJODRQLGHR-UHFFFAOYSA-N

Associated Targets(Human)

Cytochrome P450 1A2 26471 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Testis-specific serine/threonine-protein kinase 1 2038 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Leucine-rich repeat serine/threonine-protein kinase 2 6390 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Hepatocyte 2737 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Mus musculus 284745 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Canis familiaris 36305 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Rattus norvegicus 775804 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Cynomolgus monkey 4946 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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

Properties

Molecular Weight: 364.76Molecular Weight (Monoisotopic): 364.1026AlogP: 2.90#Rotatable Bonds: 5
Polar Surface Area: 87.89Molecular Species: NEUTRALHBA: 7HBD: 3
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.18CX Basic pKa: 2.97CX LogP: 1.87CX LogD: 1.86
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.76Np Likeness Score: -1.31

References

1. Chan BK, Estrada AA, Chen H, Atherall J, Baker-Glenn C, Beresford A, Burdick DJ, Chambers M, Dominguez SL, Drummond J, Gill A, Kleinheinz T, Le Pichon CE, Medhurst AD, Liu X, Moffat JG, Nash K, Scearce-Levie K, Sheng Z, Shore DG, Van de Poël H, Zhang S, Zhu H, Sweeney ZK..  (2013)  Discovery of a Highly Selective, Brain-Penetrant Aminopyrazole LRRK2 Inhibitor.,  (1): [PMID:24900567] [10.1021/ml3003007]
2. Estrada AA, Chan BK, Baker-Glenn C, Beresford A, Burdick DJ, Chambers M, Chen H, Dominguez SL, Dotson J, Drummond J, Flagella M, Fuji R, Gill A, Halladay J, Harris SF, Heffron TP, Kleinheinz T, Lee DW, Le Pichon CE, Liu X, Lyssikatos JP, Medhurst AD, Moffat JG, Nash K, Scearce-Levie K, Sheng Z, Shore DG, Wong S, Zhang S, Zhang X, Zhu H, Sweeney ZK..  (2014)  Discovery of highly potent, selective, and brain-penetrant aminopyrazole leucine-rich repeat kinase 2 (LRRK2) small molecule inhibitors.,  57  (3): [PMID:24354345] [10.1021/jm401654j]
3. Gancia E, De Groot M, Burton B, Clark DE..  (2017)  Discovery of LRRK2 inhibitors by using an ensemble of virtual screening methods.,  27  (11): [PMID:28408230] [10.1016/j.bmcl.2017.03.098]

Source