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]
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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
CAS Number: 332117-28-9
TTD ID: D0J0BV

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]

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Molecular Interaction Atlas (MIA)

MIA Detail

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.