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]
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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
TTD ID: D09JUD

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.