Details of the Drug

General Information of Drug (ID: DMKEX51)

Drug Name
US8933228, Ref 2
Synonyms SCHEMBL2531614; CHEMBL3695569; AVUUHIYJPTWYNX-UHFFFAOYSA-N; BDBM142598; US8933228, Ref 2; N-(4-(4-(3-(3-tert-Butyl-1-p-tolyl-1H-pyrazol-5-yl)ureido)naphthalen-1-yloxy)pyridin-2-yl)-2-methoxyacetamide
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 578.7
Logarithm of the Partition Coefficient (xlogp) 6
Rotatable Bond Count (rotbonds) 9
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C33H34N6O4
IUPAC Name
N-[4-[4-[[5-tert-butyl-2-(4-methylphenyl)pyrazol-3-yl]carbamoylamino]naphthalen-1-yl]oxypyridin-2-yl]-2-methoxyacetamide
Canonical SMILES
CC1=CC=C(C=C1)N2C(=CC(=N2)C(C)(C)C)NC(=O)NC3=CC=C(C4=CC=CC=C43)OC5=CC(=NC=C5)NC(=O)COC
InChI
InChI=1S/C33H34N6O4/c1-21-10-12-22(13-11-21)39-30(19-28(38-39)33(2,3)4)37-32(41)35-26-14-15-27(25-9-7-6-8-24(25)26)43-23-16-17-34-29(18-23)36-31(40)20-42-5/h6-19H,20H2,1-5H3,(H,34,36,40)(H2,35,37,41)
InChIKey
AVUUHIYJPTWYNX-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
46218331
ChEBI ID
CHEMBL3695569
TTD ID
D0Y4TK
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Hematopoietic cell kinase (HCK) TT42OGM HCK_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

References

1 1-pyrazolyl-3-(4-((2-anilinopyrimidin-4-yl)oxy)napththalen-1-yl) ureas as P38 MAP knase inhibitors. US9724347.