Details of the Drug

General Information of Drug (ID: DMHANXD)

Drug Name
4-Phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
Synonyms
4-(Phenylsulfanyl)-7H-pyrrolo[2,3-d]pyrimidine; 736142-84-0; 7h-pyrrolo[2,3-d]pyrimidine,4-(phenylthio)-; SCHEMBL191691; CHEMBL360302; TUBUPSQEQADRHY-UHFFFAOYSA-N; ZINC13608572; KB-270401; 7H-Pyrrolo[2,3-d]pyrimidine, 4-(phenylthio)-
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 227.29
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 2
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 3
Chemical Identifiers
Formula
C12H9N3S
IUPAC Name
4-phenylsulfanyl-7H-pyrrolo[2,3-d]pyrimidine
Canonical SMILES
C1=CC=C(C=C1)SC2=NC=NC3=C2C=CN3
InChI
InChI=1S/C12H9N3S/c1-2-4-9(5-3-1)16-12-10-6-7-13-11(10)14-8-15-12/h1-8H,(H,13,14,15)
InChIKey
TUBUPSQEQADRHY-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11481564
TTD ID
D0M3CT

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
LCK tyrosine protein kinase (LCK) TT860QF LCK_HUMAN Inhibitor [1]
Stress-activated protein kinase 2a (p38 alpha) TTQBR95 MK14_HUMAN Inhibitor [1]
Molecular Interaction Atlas (MIA) Jump to Detail Molecular Interaction Atlas of This Drug

Molecular Expression Atlas of This Drug

The Studied Disease Discovery agent
ICD Disease Classification N.A.
Molecule Name Molecule Type Gene Name p-value Fold-Change Z-score
LCK tyrosine protein kinase (LCK) DTT LCK 4.46E-02 -0.13 -1.09
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Synthesis and biological testing of purine derivatives as potential ATP-competitive kinase inhibitors. J Med Chem. 2005 Feb 10;48(3):710-22.