Details of the Drug

General Information of Drug (ID: DMHWNSD)

• Drug Name: Pyrrolo[2,3-d]pyrimidine derivative 22
• Synonyms: PMID28705083-Compound-20
• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 719.7
  Logarithm of the Partition Coefficient (xlogp); 4.7
  Rotatable Bond Count (rotbonds); 8
  Hydrogen Bond Donor Count (hbonddonor); 2
  Hydrogen Bond Acceptor Count (hbondacc); 13
• Chemical Identifiers:
  Formula: C37H34F5N7O3
  IUPAC Name: 8-cyclopropyl-6-fluoro-4-[5-fluoro-2-(hydroxymethyl)-3-[6-[5-[[4-(2,2,2-trifluoroethyl)piperazin-1-yl]methyl]pyridin-2-yl]-7H-pyrrolo[2,3-d]pyrimidin-4-yl]phenyl]-2,3-dihydro-1,4-benzoxazepin-5-one
  Canonical SMILES: C1CC1C2=CC3=C(C(=C2)F)C(=O)N(CCO3)C4=CC(=CC(=C4CO)C5=C6C=C(NC6=NC=N5)C7=NC=C(C=C7)CN8CCN(CC8)CC(F)(F)F)F
  InChI: InChI=1S/C37H34F5N7O3/c38-24-13-25(27(18-50)31(14-24)49-9-10-52-32-12-23(22-2-3-22)11-28(39)33(32)36(49)51)34-26-15-30(46-35(26)45-20-44-34)29-4-1-21(16-43-29)17-47-5-7-48(8-6-47)19-37(40,41)42/h1,4,11-16,20,22,50H,2-3,5-10,17-19H2,(H,44,45,46)
  InChIKey: TYFKEORPONMRPY-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 117926799
  TTD ID: D0SR0U

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

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] Pyrrolo[2,3-d]pyrimidines active as Btk inhibitors.Expert Opin Ther Pat. 2017 Dec;27(12):1305-1318.