Details of the Drug

General Information of Drug (ID: DMTKJA9)

Drug Name
PMID21855335C19a
Synonyms GTPL8186; BDBM50354414
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): 0 Molecular Weight (mw) 491
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C25H27ClN8O
IUPAC Name
[2-chloro-4-[[6-cyclopropyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]amino]phenyl]-(2,2-dimethylpiperazin-1-yl)methanone
Canonical SMILES
CC1(CNCCN1C(=O)C2=C(C=C(C=C2)NC3=NC(=CN4C3=NC=C4C5=CNN=C5)C6CC6)Cl)C
InChI
InChI=1S/C25H27ClN8O/c1-25(2)14-27-7-8-34(25)24(35)18-6-5-17(9-19(18)26)31-22-23-28-12-21(16-10-29-30-11-16)33(23)13-20(32-22)15-3-4-15/h5-6,9-13,15,27H,3-4,7-8,14H2,1-2H3,(H,29,30)(H,31,32)
InChIKey
MEQKJTZVPMNRIL-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
56675928
TTD ID
D0IZ8M

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]
Tyrosine-protein kinase BRK (PTK6) TT6TH8V PTK6_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 novel imidazo[1,2-a]pyrazin-8-amines as Brk/PTK6 inhibitors. Bioorg Med Chem Lett. 2011 Oct 1;21(19):5870-5.