Details of the Drug

General Information of Drug (ID: DMTGELI)

Drug Name	Pyrrolo[2,3-d]pyrimidine derivative 13
Synonyms	PMID28705083-Compound-11
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	482.6
	Logarithm of the Partition Coefficient (xlogp)	3.3
	Rotatable Bond Count (rotbonds)	7
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C28H30N6O2 IUPAC Name (E)-1-[3-[4-amino-5-(4-phenoxyphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]pyrrolidin-1-yl]-4-(dimethylamino)but-2-en-1-one Canonical SMILES CN(C)C/C=C/C(=O)N1CCC(C1)N2C=C(C3=C(N=CN=C32)N)C4=CC=C(C=C4)OC5=CC=CC=C5 InChI InChI=1S/C28H30N6O2/c1-32(2)15-6-9-25(35)33-16-14-21(17-33)34-18-24(26-27(29)30-19-31-28(26)34)20-10-12-23(13-11-20)36-22-7-4-3-5-8-22/h3-13,18-19,21H,14-17H2,1-2H3,(H2,29,30,31)/b9-6+ InChIKey QKYMWVAQZSLTKG-RMKNXTFCSA-N
Cross-matching ID	PubChem CID 71208697 TTD ID D03ULH

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.