Details of the Drug

General Information of Drug (ID: DMKNUYF)

Drug Name
CMPD1
Synonyms MAPKAPK2a inhibitor
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) 349.4
Topological Polar Surface Area (xlogp) 4.7
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C22H20FNO2
IUPAC Name
4-[4-(2-fluorophenyl)phenyl]-N-(4-hydroxyphenyl)butanamide
Canonical SMILES
C1=CC=C(C(=C1)C2=CC=C(C=C2)CCCC(=O)NC3=CC=C(C=C3)O)F
InChI
InChI=1S/C22H20FNO2/c23-21-6-2-1-5-20(21)17-10-8-16(9-11-17)4-3-7-22(26)24-18-12-14-19(25)15-13-18/h1-2,5-6,8-15,25H,3-4,7H2,(H,24,26)
InChIKey
ODYAQBDIXCVKAE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11382492
ChEBI ID
CHEBI:92949
CAS Number
41179-33-3
TTD ID
D0O7UT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
MAPK-activated protein kinase 2 (MAPKAPK2) TTMUG9D MAPK2_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: 6009).
2 Synthesis and in vivo activity of MK2 and MK2 substrate-selective p38alpha(MAPK) inhibitors in Werner syndrome cells. Bioorg Med Chem Lett. 2007 Dec 15;17(24):6832-5.
3 National Cancer Institute Drug Dictionary (drug id 577812).
4 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. (Target id: 2094).
5 Identification and SAR of squarate inhibitors of mitogen activated protein kinase-activated protein kinase 2 (MK-2). Bioorg Med Chem. 2009 May 1;17(9):3342-51.
6 Pyrrolopyridine inhibitors of mitogen-activated protein kinase-activated protein kinase 2 (MK-2). J Med Chem. 2007 May 31;50(11):2647-54.
7 A benzothiophene inhibitor of mitogen-activated protein kinase-activated protein kinase 2 inhibits tumor necrosis factor alpha production and has oral anti-inflammatory efficacy in acute and chronic models of inflammation. J Pharmacol Exp Ther. 2010 Jun;333(3):797-807.