Details of the Drug

General Information of Drug (ID: DMXHS4L)

Drug Name
PMID17280833C30
Synonyms GTPL8193; BDBM50204580
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL is unavailable 2D MOL
#Ro5 Violations (Lipinski): 2 Molecular Weight (mw) 504.6
Logarithm of the Partition Coefficient (xlogp) 7
Rotatable Bond Count (rotbonds) 10
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C32H32N4O2
IUPAC Name
5-phenyl-N-(2-phenylethyl)-6-[4-(2-pyrrolidin-1-ylethoxy)phenyl]furo[2,3-d]pyrimidin-4-amine
Canonical SMILES
C1CCN(C1)CCOC2=CC=C(C=C2)C3=C(C4=C(N=CN=C4O3)NCCC5=CC=CC=C5)C6=CC=CC=C6
InChI
InChI=1S/C32H32N4O2/c1-3-9-24(10-4-1)17-18-33-31-29-28(25-11-5-2-6-12-25)30(38-32(29)35-23-34-31)26-13-15-27(16-14-26)37-22-21-36-19-7-8-20-36/h1-6,9-16,23H,7-8,17-22H2,(H,33,34,35)
InChIKey
CYXPHNZJEDAZDD-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11540659
TTD ID
D0D5KZ

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Activated CDC42 kinase 1 (ACK-1) TTIET93 ACK1_HUMAN Inhibitor [1]
LCK tyrosine protein kinase (LCK) TT860QF LCK_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 Discovery of 4-amino-5,6-biaryl-furo[2,3-d]pyrimidines as inhibitors of Lck: development of an expedient and divergent synthetic route and prelimin... Bioorg Med Chem Lett. 2007 Apr 15;17(8):2305-9.