3-([1,2,4]Triazolo[4,3-a]pyridin-3-yl)-4-(1-isopropyl-1H-indol-3-yl)-1H-pyrrole-2,5-dione

ID: ALA3398202

Chembl Id: CHEMBL3398202

PubChem CID: 118727281

Max Phase: Preclinical

Molecular Formula: C21H17N5O2

Molecular Weight: 371.40

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CC(C)n1cc(C2=C(c3nnc4ccccn34)C(=O)NC2=O)c2ccccc21

Standard InChI:  InChI=1S/C21H17N5O2/c1-12(2)26-11-14(13-7-3-4-8-15(13)26)17-18(21(28)22-20(17)27)19-24-23-16-9-5-6-10-25(16)19/h3-12H,1-2H3,(H,22,27,28)

Standard InChI Key:  FTYIWUCMIWVTLG-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3398202

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Associated Targets(Human)

BRAF Tclin Serine/threonine-protein kinase B-raf (11587 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
JAK2 Tclin Tyrosine-protein kinase JAK2 (12915 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
PRKCE Tchem Protein kinase C epsilon (1520 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
GSK3B Tclin Glycogen synthase kinase-3 beta (11785 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
IKBKB Tchem Inhibitor of nuclear factor kappa B kinase beta subunit (5554 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
STK17B Tchem Serine/threonine-protein kinase 17B (773 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
AKT1 Tchem Serine/threonine-protein kinase AKT (9192 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
CDK2 Tchem CDK2/Cyclin A2 (2260 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Gsk3b Glycogen synthase kinase-3 beta (53 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

Calculated Properties

Molecular Weight: 371.40Molecular Weight (Monoisotopic): 371.1382AlogP: 2.83#Rotatable Bonds: 3
Polar Surface Area: 81.29Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 9.60CX Basic pKa: 1.18CX LogP: 2.00CX LogD: 2.00
Aromatic Rings: 4Heavy Atoms: 28QED Weighted: 0.56Np Likeness Score: -1.21

References

1. Ye Q, Mao W, Zhou Y, Xu L, Li Q, Gao Y, Wang J, Li C, Xu Y, Xu Y, Liao H, Zhang L, Gao J, Li J, Pang T..  (2015)  Synthesis and biological evaluation of 3-([1,2,4]triazolo[4,3-a]pyridin-3-yl)-4-(indol-3-yl)-maleimides as potent, selective GSK-3β inhibitors and neuroprotective agents.,  23  (5): [PMID:25662701] [10.1016/j.bmc.2014.12.026]

Source