Details of the Drug

General Information of Drug (ID: DMC80TA)

Drug Name
IRAK4 inhibitor 4b
Synonyms CHEMBL256713; N-[2-methoxy-4-(morpholin-4-yl)phenyl]-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide; DL1; GTPL8080; SCHEMBL18427794; BDBM50373415; IRAK4 inhibitor 4b [PMID: 18474425]
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 379.4
Logarithm of the Partition Coefficient (xlogp) 1.7
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C20H21N5O3
IUPAC Name
N-(2-methoxy-4-morpholin-4-ylphenyl)-6-(1H-pyrazol-5-yl)pyridine-2-carboxamide
Canonical SMILES
COC1=C(C=CC(=C1)N2CCOCC2)NC(=O)C3=CC=CC(=N3)C4=CC=NN4
InChI
InChI=1S/C20H21N5O3/c1-27-19-13-14(25-9-11-28-12-10-25)5-6-17(19)23-20(26)18-4-2-3-15(22-18)16-7-8-21-24-16/h2-8,13H,9-12H2,1H3,(H,21,24)(H,23,26)
InChIKey
RAFFLDOJXQAJPF-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44449334
ChEBI ID
CHEMBL256713
TTD ID
D09JUD
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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 [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 IRAK-4 inhibitors. Part 1: a series of amides. Bioorg Med Chem Lett. 2008 Jun 1;18(11):3211-4.