Details of the Drug

General Information of Drug (ID: DMCZJ1W)

Drug Name	Pyrrolo[2,3-d]pyrimidine derivative 27
Synonyms	PMID28705083-Compound-25
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	484.5
	Logarithm of the Partition Coefficient (xlogp)	4.4
	Rotatable Bond Count (rotbonds)	7
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	8
Chemical Identifiers	Formula C27H25FN6O2 IUPAC Name 5-[4-[2-fluoro-3-[(2-methylpyrimidin-5-yl)methoxy]phenoxy]phenyl]-7-propan-2-ylpyrrolo[2,3-d]pyrimidin-4-amine Canonical SMILES CC1=NC=C(C=N1)COC2=C(C(=CC=C2)OC3=CC=C(C=C3)C4=CN(C5=NC=NC(=C45)N)C(C)C)F InChI InChI=1S/C27H25FN6O2/c1-16(2)34-13-21(24-26(29)32-15-33-27(24)34)19-7-9-20(10-8-19)36-23-6-4-5-22(25(23)28)35-14-18-11-30-17(3)31-12-18/h4-13,15-16H,14H2,1-3H3,(H2,29,32,33) InChIKey HVHZPWHNJSXHGP-UHFFFAOYSA-N
Cross-matching ID	PubChem CID 118119806 TTD ID D0IX7O

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]

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Molecular Interaction Atlas (MIA)

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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

Molecular Expression Atlas (MEA)

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References

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