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]
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Drug Type

Small molecular drug

Structure

3D MOL is unavailable

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

349.4

Logarithm of the Partition Coefficient (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

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]

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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.