Details of the Drug

General Information of Drug (ID: DMGQ9Z5)

Drug Name
SKS-927
Synonyms SKS-927; CHEMBL391738; 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]-3-quinolinecarbonitrile; SCHEMBL4961809; ZJDFSJYCAFMEGH-UHFFFAOYSA-N
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): 2 Molecular Weight (mw) 524.4
Logarithm of the Partition Coefficient (xlogp) 5.7
Rotatable Bond Count (rotbonds) 7
Hydrogen Bond Donor Count (hbonddonor) 1
Hydrogen Bond Acceptor Count (hbondacc) 7
Chemical Identifiers
Formula
C27H27Cl2N5O2
IUPAC Name
4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[4-(4-methylpiperazin-1-yl)but-1-ynyl]quinoline-3-carbonitrile
Canonical SMILES
CN1CCN(CC1)CCC#CC2=CC3=NC=C(C(=C3C=C2OC)NC4=CC(=C(C=C4Cl)Cl)OC)C#N
InChI
InChI=1S/C27H27Cl2N5O2/c1-33-8-10-34(11-9-33)7-5-4-6-18-12-23-20(13-25(18)35-2)27(19(16-30)17-31-23)32-24-15-26(36-3)22(29)14-21(24)28/h12-15,17H,5,7-11H2,1-3H3,(H,31,32)
InChIKey
ZJDFSJYCAFMEGH-UHFFFAOYSA-N
Cross-matching ID
PubChem CID
11656591
TTD ID
D0D9PD

Molecular Interaction Atlas of This Drug


Drug Therapeutic Target (DTT)
DTT Name DTT ID UniProt ID MOA REF
Proto-oncogene c-Src (SRC) TT6PKBN SRC_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-Src (SRC) DTT SRC 6.45E-01 -0.08 -0.58
Proto-oncogene c-Src (SRC) DTT SRC 2.08E-03 -0.52 -1.62
Molecular Expression Atlas (MEA) Jump to Detail Molecular Expression Atlas of This Drug

References

1 Inhibition of Src kinase activity by 7-ethynyl-4-phenylamino-3-quinolinecarbonitriles: identification of SKS-927. Bioorg Med Chem Lett. 2007 Mar 1;17(5):1358-61.