Details of the Drug

General Information of Drug (ID: DM4LEUT)

Drug Name
PMID24210504C1o
Synonyms GTPL8143; BDBM50444090
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) 429.5
Logarithm of the Partition Coefficient (xlogp) 2.6
Rotatable Bond Count (rotbonds) 4
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C24H27N7O
IUPAC Name
5-(1-piperidin-4-ylpyrazol-4-yl)-3-(6-pyrrolidin-1-yl-1,3-benzoxazol-2-yl)pyridin-2-amine
Canonical SMILES
C1CCN(C1)C2=CC3=C(C=C2)N=C(O3)C4=C(N=CC(=C4)C5=CN(N=C5)C6CCNCC6)N
InChI
InChI=1S/C24H27N7O/c25-23-20(24-29-21-4-3-19(12-22(21)32-24)30-9-1-2-10-30)11-16(13-27-23)17-14-28-31(15-17)18-5-7-26-8-6-18/h3-4,11-15,18,26H,1-2,5-10H2,(H2,25,27)
InChIKey
MWVKLRSIDOXBSE-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
44256277
TTD ID
D04CUA

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Beta-adrenergic receptor kinase 1 (ADRBK1) TTAZ3MN ARBK1_HUMAN Inhibitor [1]
G protein-coupled receptor kinase 5 (GRK5) TTTCXO0 GRK5_HUMAN Inhibitor [1]
Proto-oncogene c-Met (MET) TTNDSF4 MET_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
Proto-oncogene c-Met (MET) DTT MET 1.08E-03 -0.24 -0.4
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Design and synthesis of novel 3-(benzo[d]oxazol-2-yl)-5-(1-(piperidin-4-yl)-1H-pyrazol-4-yl)pyridin-2-amine derivatives as selective G-protein-coupled receptor kinase-2 and -5 inhibitors. Bioorg Med Chem Lett. 2013 Dec 15;23(24):6711-6.