Details of the Drug

General Information of Drug (ID: DMMUFSQ)

Drug Name
TCS 5861528
Synonyms
TCS 5861528; 332117-28-9; chembridge-5861528; TCS5861528; CHEMBL1086339; N-(4-butan-2-ylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide; CheMbridge 5861528; AC1MFLDN; Oprea1_547219; Oprea1_106027; GTPL6276; SCHEMBL10113882; CTK8E7524; DTXSID60386817; MolPort-001-509-243; N-[4-[(2R)-butan-2-yl]phenyl]-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide; BCP16176; EX-A2273; STK138446; BDBM50318464; AKOS017008161; AKOS000677516; MCULE-9341057356; NCGC00285960-01; NCGC00285960-02; KB-76039; BC600780; BAS 01129942; HY-15065; C-235
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) 369.4
Logarithm of the Partition Coefficient (xlogp) 2.2
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 4
Chemical Identifiers
Formula
C19H23N5O3
IUPAC Name
N-(4-butan-2-ylphenyl)-2-(1,3-dimethyl-2,6-dioxopurin-7-yl)acetamide
Canonical SMILES
CCC(C)C1=CC=C(C=C1)NC(=O)CN2C=NC3=C2C(=O)N(C(=O)N3C)C
InChI
InChI=1S/C19H23N5O3/c1-5-12(2)13-6-8-14(9-7-13)21-15(25)10-24-11-20-17-16(24)18(26)23(4)19(27)22(17)3/h6-9,11-12H,5,10H2,1-4H3,(H,21,25)
InChIKey
ZUTUWJYMCADJHD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
2873523
ChEBI ID
CHEMBL1086339
CAS Number
332117-28-9
TTD ID
D0J0BV
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Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Transformation-sensitive protein p120 (TRPA1) TTELV3W TRPA1_HUMAN Inhibitor (gating 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: 6276).
2 Attenuation of mechanical hypersensitivity by an antagonist of the TRPA1 ion channel in diabetic animals. Anesthesiology. 2009 Jul;111(1):147-54.