Details of the Drug

General Information of Drug (ID: DMNEB6J)

Drug Name
PMID20855207C25
Synonyms GTPL8159; BDBM50329197
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) 438.6
Logarithm of the Partition Coefficient (xlogp) 3.1
Rotatable Bond Count (rotbonds) 5
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 8
Chemical Identifiers
Formula
C21H26N8OS
IUPAC Name
3-[(1R)-1-[(2S,6R)-2,6-dimethylmorpholin-4-yl]ethyl]-N-[6-methyl-3-(1H-pyrazol-4-yl)imidazo[1,2-a]pyrazin-8-yl]-1,2-thiazol-5-amine
Canonical SMILES
C[C@@H]1CN(C[C@@H](O1)C)[C@H](C)C2=NSC(=C2)NC3=NC(=CN4C3=NC=C4C5=CNN=C5)C
InChI
InChI=1S/C21H26N8OS/c1-12-9-29-18(16-6-23-24-7-16)8-22-21(29)20(25-12)26-19-5-17(27-31-19)15(4)28-10-13(2)30-14(3)11-28/h5-9,13-15H,10-11H2,1-4H3,(H,23,24)(H,25,26)/t13-,14+,15-/m1/s1
InChIKey
QBWKPGNFQQJGFY-QLFBSQMISA-N
Cross-matching ID
PubChem CID
46868971
TTD ID
D0ME9B

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Aurora B messenger RNA (AURKB mRNA) TT9RTBL AURKB_HUMAN Inhibitor [1]
Aurora kinase C (AURKC) TTLYXIT AURKC_HUMAN Inhibitor [1]
Checkpoint kinase-1 (CHK1) TTTU902 CHK1_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
Aurora kinase C (AURKC) DTT AURKC 2.66E-02 -0.53 -0.8
Aurora B messenger RNA (AURKB mRNA) DTT AURKB 3.85E-05 0.2 0.86
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Discovery of orally bioavailable imidazo[1,2-a]pyrazine-based Aurora kinase inhibitors. Bioorg Med Chem Lett. 2010 Nov 15;20(22):6739-43.