Details of the Drug

General Information of Drug (ID: DMPUH4Z)

Drug Name
Diaminopyridine analog 4
Synonyms PMID27310003-Compound-21
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 1 Molecular Weight (mw) 522.7
Logarithm of the Partition Coefficient (xlogp) 3.4
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 10
Chemical Identifiers
Formula
C24H26N8O2S2
IUPAC Name
N-[1-[5-[6-(1,3-benzothiazol-6-ylamino)-4-(propan-2-ylamino)pyridin-3-yl]-1,3,4-thiadiazole-2-carbonyl]pyrrolidin-3-yl]acetamide
Canonical SMILES
CC(C)NC1=CC(=NC=C1C2=NN=C(S2)C(=O)N3CCC(C3)NC(=O)C)NC4=CC5=C(C=C4)N=CS5
InChI
InChI=1S/C24H26N8O2S2/c1-13(2)27-19-9-21(29-15-4-5-18-20(8-15)35-12-26-18)25-10-17(19)22-30-31-23(36-22)24(34)32-7-6-16(11-32)28-14(3)33/h4-5,8-10,12-13,16H,6-7,11H2,1-3H3,(H,28,33)(H2,25,27,29)
InChIKey
OYYXHUJLHDYELY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
71656368
ChEBI ID
CHEMBL3907736
TTD ID
D0S1DI
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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 Inhibitors of interleukin-1 receptor-associated kinase 4 (IRAK4): a patent review (2012-2015).Expert Opin Ther Pat. 2016 Aug;26(8):917-32.