Details of the Drug

General Information of Drug (ID: DMJDU5S)

Drug Name
quinazoline deriv. 1
Synonyms
Aurora Kinase Inhibitor II; quinazoline deriv 1; 331770-21-9; CHEMBL382590; -Benzamidoanilino)-6,7-dimethoxyquinazoline; N-{4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl}benzamide; N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide; Anilinoquinazoline1; K00590a; CBiol_002061; 4-(4'-Benzamidoanilino)-6,7-dimethoxyquinazoline; GTPL5930; SCHEMBL1066538; AC1O7M16; CTK8E8821; BDBM12403; DTXSID00425012; MolPort-044-561-446; Bio1_000347; ZINC590935; HMS3229A17; Bio1_001325; Bio1_000836; IN1528; CCG-206735
Indication
Disease Entry ICD 11 Status REF
Discovery agent N.A. Investigative [1]
Drug Type
Small molecular drug
Structure
3D MOL 2D MOL
#Ro5 Violations (Lipinski): 0 Molecular Weight (mw) 400.4
Logarithm of the Partition Coefficient (xlogp) 4.2
Rotatable Bond Count (rotbonds) 6
Hydrogen Bond Donor Count (hbonddonor) 2
Hydrogen Bond Acceptor Count (hbondacc) 6
Chemical Identifiers
Formula
C23H20N4O3
IUPAC Name
N-[4-[(6,7-dimethoxyquinazolin-4-yl)amino]phenyl]benzamide
Canonical SMILES
COC1=C(C=C2C(=C1)C(=NC=N2)NC3=CC=C(C=C3)NC(=O)C4=CC=CC=C4)OC
InChI
InChI=1S/C23H20N4O3/c1-29-20-12-18-19(13-21(20)30-2)24-14-25-22(18)26-16-8-10-17(11-9-16)27-23(28)15-6-4-3-5-7-15/h3-14H,1-2H3,(H,27,28)(H,24,25,26)
InChIKey
IMYVCWQAHSYYOO-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
6610278
ChEBI ID
CHEMBL382590
CAS Number
331770-21-9
TTD ID
D0U8VY
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Drug ADMET Endpoint Profile (DAE)NEW Click to Jump to the Detailed DAE Information of This Drug

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 [2]
Aurora kinase C (AURKC) TTLYXIT AURKC_HUMAN Inhibitor [2]
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 URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 5930).
2 A systematic interaction map of validated kinase inhibitors with Ser/Thr kinases. Proc Natl Acad Sci U S A. 2007 Dec 18;104(51):20523-8.