Details of the Drug

General Information of Drug (ID: DMH7GLE)

Drug Name
ND-2158
Synonyms CHEMBL3361255; ND-2158; GTPL8083; SCHEMBL15227691; SCHEMBL15115519; BDBM50040805
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 446.6
Logarithm of the Partition Coefficient (xlogp) 2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C22H30N4O4S
IUPAC Name
(2S)-2-hydroxy-3-[(3R)-12-(4-morpholin-4-ylcyclohexyl)oxy-7-thia-9,11-diazatricyclo[6.4.0.02,6]dodeca-1(12),2(6),8,10-tetraen-3-yl]propanamide
Canonical SMILES
C1CC2=C([C@H]1C[C@@H](C(=O)N)O)C3=C(N=CN=C3S2)OC4CCC(CC4)N5CCOCC5
InChI
InChI=1S/C22H30N4O4S/c23-20(28)16(27)11-13-1-6-17-18(13)19-21(24-12-25-22(19)31-17)30-15-4-2-14(3-5-15)26-7-9-29-10-8-26/h12-16,27H,1-11H2,(H2,23,28)/t13-,14?,15?,16+/m1/s1
InChIKey
ZSMULWAVKYFPSS-LMPOIIKSSA-N
Cross-matching ID
PubChem CID
86343751
TTD ID
D04CFM
Drug-Molecule Activity Atlas (DMA)NEW Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Renal carcinoma antigen NY-REN-64 (IRAK-4) TTKFVXR IRAK4_HUMAN Inhibitor [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: 8083).
2 Recent advances in the discovery of small molecule inhibitors of interleukin-1 receptor-associated kinase 4 (IRAK4) as a therapeutic target for inflammation and oncology disorders. J Med Chem. 2015 Jan 8;58(1):96-110.