Details of the Drug

General Information of Drug (ID: DMK4LOH)

Drug Name	Pyrrolo[2,3-d]pyrimidine derivative 14
Synonyms	PMID28705083-Compound-12
Drug Type	Small molecular drug
Structure
Structure	3D MOL	2D MOL
#Ro5 Violations (Lipinski): 0	Molecular Weight (mw)	470.6
	Logarithm of the Partition Coefficient (xlogp)	3.5
	Rotatable Bond Count (rotbonds)	7
	Hydrogen Bond Donor Count (hbonddonor)	1
	Hydrogen Bond Acceptor Count (hbondacc)	6
Chemical Identifiers	Formula C27H30N6O2 IUPAC Name (E)-N-[3-[4-amino-5-(3-methoxy-4-methylphenyl)pyrrolo[2,3-d]pyrimidin-7-yl]phenyl]-4-(dimethylamino)-N-methylbut-2-enamide Canonical SMILES CC1=C(C=C(C=C1)C2=CN(C3=NC=NC(=C23)N)C4=CC(=CC=C4)N(C)C(=O)/C=C/CN(C)C)OC InChI InChI=1S/C27H30N6O2/c1-18-11-12-19(14-23(18)35-5)22-16-33(27-25(22)26(28)29-17-30-27)21-9-6-8-20(15-21)32(4)24(34)10-7-13-31(2)3/h6-12,14-17H,13H2,1-5H3,(H2,28,29,30)/b10-7+ InChIKey XIEVUMXHZAXKDT-JXMROGBWSA-N
Cross-matching ID	PubChem CID 71263162 TTD ID D00KEX

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.