Details of the Drug

General Information of Drug (ID: DMT3RUE)

Drug Name
PMID16451062C46
Synonyms GTPL8355; GSK-623906A; BDBM50181532
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): 3 Molecular Weight (mw) 580.7
Logarithm of the Partition Coefficient (xlogp) 4.1
Rotatable Bond Count (rotbonds) 12
Hydrogen Bond Donor Count (hbonddonor) 3
Hydrogen Bond Acceptor Count (hbondacc) 11
Chemical Identifiers
Formula
C29H33FN6O4S
IUPAC Name
N-(3-fluorophenyl)-2-[2-[[7-[3-[4-(hydroxymethyl)piperidin-1-yl]propoxy]-6-methoxyquinazolin-4-yl]amino]-1,3-thiazol-5-yl]acetamide
Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=NC=C(S3)CC(=O)NC4=CC(=CC=C4)F)OCCCN5CCC(CC5)CO
InChI
InChI=1S/C29H33FN6O4S/c1-39-25-14-23-24(15-26(25)40-11-3-8-36-9-6-19(17-37)7-10-36)32-18-33-28(23)35-29-31-16-22(41-29)13-27(38)34-21-5-2-4-20(30)12-21/h2,4-5,12,14-16,18-19,37H,3,6-11,13,17H2,1H3,(H,34,38)(H,31,32,33,35)
InChIKey
QNJAKUMXJFWQOG-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
9916282
TTD ID
D06LJL

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]
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 novel and potent thiazoloquinazolines as selective Aurora A and B kinase inhibitors. J Med Chem. 2006 Feb 9;49(3):955-70.