Details of the Drug

General Information of Drug (ID: DMTBFE4)

Drug Name
LY2090314
Synonyms
603288-22-8; LY-2090314; UNII-822M3GYM67; Kinome_3681; LY 2090314; CHEMBL362558; 822M3GYM67; 3-(9-Fluoro-2-(piperidine-1-carbonyl)-1,2,3,4-tetrahydro-[1,4]diazepino[6,7,1-hi]indol-7-yl)-4-(imidazo[1,2-a]pyridin-3-yl)-1H-pyrrole-2,5-dione; SCHEMBL633455; GTPL7958; DTXSID90209085; MolPort-035-944-332; EX-A2214; ZINC3817327; BCP07855; s7063; BDBM50150699; AKOS032950045; AKOS026750195; CS-1633; DB11913; SB16558; NCGC00378942-05; NCGC00378942-02; BC600682; QC-11735; HY-16294; KB-78238; FT-0698670; LY2090314, &gt
Indication
Disease Entry ICD 11 Status REF
Acute myeloid leukaemia 2A60 Phase 2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 512.5
Logarithm of the Partition Coefficient (xlogp) 2.5
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C28H25FN6O3
IUPAC Name
3-[6-fluoro-10-(piperidine-1-carbonyl)-1,10-diazatricyclo[6.4.1.04,13]trideca-2,4,6,8(13)-tetraen-3-yl]-4-imidazo[1,2-a]pyridin-3-ylpyrrole-2,5-dione
Canonical SMILES
C1CCN(CC1)C(=O)N2CCN3C=C(C4=CC(=CC(=C43)C2)F)C5=C(C(=O)NC5=O)C6=CN=C7N6C=CC=C7
InChI
InChI=1S/C28H25FN6O3/c29-18-12-17-15-34(28(38)32-7-3-1-4-8-32)11-10-33-16-20(19(13-18)25(17)33)23-24(27(37)31-26(23)36)21-14-30-22-6-2-5-9-35(21)22/h2,5-6,9,12-14,16H,1,3-4,7-8,10-11,15H2,(H,31,36,37)
InChIKey
HRJWTAWVFDCTGO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
10029385
ChEBI ID
CHEMBL362558
CAS Number
603288-22-8
UNII
822M3GYM67
DrugBank ID
DB11913
TTD ID
D0Z1DH
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug
Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug
Combinatorial Drugs (CBD) Click to Jump to the Detailed CBD Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Glycogen synthase kinase-3 alpha (GSK-3A) TTRZQE3 GSK3A_HUMAN Modulator [2]
Glycogen synthase kinase-3 beta (GSK-3B) TTRSMW9 GSK3B_HUMAN Modulator [2]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 7958).
2 Glycogen synthase kinase 3 (GSK-3) inhibitors: a patent update (2014-2015).Expert Opin Ther Pat. 2017 Jun;27(6):657-666.