Details of the Drug

General Information of Drug (ID: DMOAURL)

• Drug Name: GDC-0834
• Synonyms: GDC-0834; 1133432-49-1; UNII-FM7JG3L4SR; FM7JG3L4SR; CHEMBL2057915; N-{3-[6-({4-[(2r)-1,4-Dimethyl-3-Oxopiperazin-2-Yl]phenyl}amino)-4-Methyl-5-Oxo-4,5-Dihydropyrazin-2-Yl]-2-Methylphenyl}-4,5,6,7-Tetrahydro-1-Benzothiophene-2-Carboxamide; GDC0834; CDOOFZZILLRUQH-GDLZYMKVSA-N; 2VL; GTPL9263; SCHEMBL1205333; GDC 0834; GDC 0834;GDC0834; ZINC59185874; BDBM50388183; AKOS030526267; SB18925; CS-3123; Benzo(b)thiophene-2-carboxamide, N-(3-(6-((4-((2R)-1,4-dimethyl-3-oxo-2-piperazinyl)phenyl)amino)-4,5-dihydro-4-methyl-5-oxo-2-pyraz

Indication

Disease Entry	ICD 11	Status	REF
Rheumatoid arthritis	FA20	Terminated	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 1:
  Molecular Weight (mw); 596.7
  Logarithm of the Partition Coefficient (xlogp); 4.3
  Rotatable Bond Count (rotbonds); 6
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 6
• Chemical Identifiers:
  Formula: C33H36N6O3S
  IUPAC Name: N-[3-[6-[4-[(2R)-1,4-dimethyl-3-oxopiperazin-2-yl]anilino]-4-methyl-5-oxopyrazin-2-yl]-2-methylphenyl]-4,5,6,7-tetrahydro-1-benzothiophene-2-carboxamide
  Canonical SMILES: CC1=C(C=CC=C1NC(=O)C2=CC3=C(S2)CCCC3)C4=CN(C(=O)C(=N4)NC5=CC=C(C=C5)[C@@H]6C(=O)N(CCN6C)C)C
  InChI: InChI=1S/C33H36N6O3S/c1-20-24(9-7-10-25(20)36-31(40)28-18-22-8-5-6-11-27(22)43-28)26-19-39(4)33(42)30(35-26)34-23-14-12-21(13-15-23)29-32(41)38(3)17-16-37(29)2/h7,9-10,12-15,18-19,29H,5-6,8,11,16-17H2,1-4H3,(H,34,35)(H,36,40)/t29-/m1/s1
  InChIKey: CDOOFZZILLRUQH-GDLZYMKVSA-N
• Cross-matching ID:
  PubChem CID: 25234918
  CAS Number: 1133432-49-1
  TTD ID: D03FUO

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Tyrosine-protein kinase BTK (ATK)	TTGM6VW	BTK_HUMAN	Inhibitor	[1]

Molecular Expression Atlas of This Drug

• ICD Disease Classification: 15 Disease of the musculoskeletal system/connective tissue
• Disease Class: ICD-11: FA20 Rheumatoid arthritis
• The Studied Tissue: Synovial tissue
• The Studied Disease: Rheumatoid arthritis [ICD-11:FA20]

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Tyrosine-protein kinase BTK (ATK)	DTT	BTK	3.54E-01	0.24	0.56

References

• [1] Antiarthritis effect of a novel Bruton's tyrosine kinase (BTK) inhibitor in rat collagen-induced arthritis and mechanism-based pharmacokinetic/pharmacodynamic modeling: relationships between inhibition of BTK phosphorylation and efficacy. J Pharmacol Exp Ther. 2011 Jul;338(1):154-63.