Details of the Drug

General Information of Drug (ID: DMHXTNW)

Drug Name
LY-2228820
Synonyms
Ralimetinib; 862505-00-8; LY-2228820 free base; UNII-73I34XW4HD; 73I34XW4HD; 5-[2-(1,1-dimethylethyl)-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)-3H-Imidazo[4,5-b]pyridin-2-amine; C24H29FN6; Ralimetinib [USAN:INN]; LY2228820 free base; Ralimetinib (USAN/INN); GTPL7959; SCHEMBL3989306; SCHEMBL13826263; CHEMBL2364626; DTXSID00235456; MolPort-009-679-493; XPPBBJCBDOEXDN-UHFFFAOYSA-N; BCPP000180; BCP02033; ZINC34630490; ABP000309; 2526AH; ABP000548; AKOS027282678; SB16635; BCP9000871; DB11787; NCGC00346537-05; LY-2180895; LY-2211877; LY-2228820 mesylate; LY-2231377; LY-2322600; LY-479754; LY-22288202MsOH; P38 MAP kinase inhibitors (inflammation, cancer), Lilly
Indication
Disease Entry ICD 11 Status REF
Solid tumour/cancer 2A00-2F9Z Phase 1/2 [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 420.5
Logarithm of the Partition Coefficient (xlogp) 5.3
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 5
Chemical Identifiers
Formula
C24H29FN6
IUPAC Name
5-[2-tert-butyl-4-(4-fluorophenyl)-1H-imidazol-5-yl]-3-(2,2-dimethylpropyl)imidazo[4,5-b]pyridin-2-amine
Canonical SMILES
CC(C)(C)CN1C2=C(C=CC(=N2)C3=C(N=C(N3)C(C)(C)C)C4=CC=C(C=C4)F)N=C1N
InChI
InChI=1S/C24H29FN6/c1-23(2,3)13-31-20-17(28-22(31)26)12-11-16(27-20)19-18(14-7-9-15(25)10-8-14)29-21(30-19)24(4,5)6/h7-12H,13H2,1-6H3,(H2,26,28)(H,29,30)
InChIKey
XPPBBJCBDOEXDN-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11539025
CAS Number
862505-00-8
DrugBank ID
DB11787
TTD ID
D08WYH
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
Stress-activated protein kinase (p38) TTWELHI NOUNIPROTAC Inhibitor [1]
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: 7959).