Details of the Drug

General Information of Drug (ID: DMQ8E9R)

• Drug Name: SKI-758
• Synonyms: SCHEMBL3992463; CHEMBL219557; BDBM13047; SKI-758; 3-quinolinecarbonitrile analog 10; ANUHLKPVOXDYSK-UHFFFAOYSA-N; 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6-methoxy-7-{5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl}quinoline-3-carbonitrile; 4-[(2,4-dichloro-5-methoxyphenyl)amino]-6 methoxy-7-{5-[(4-methylpiperazin-1-yl)methyl]-3-furyl}-3-quinolinecarbonitrile

Indication

Disease Entry	ICD 11	Status	REF
Ischemia	8B10-8B11	Approved	[1]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 552.4
  Logarithm of the Partition Coefficient (xlogp); 5.6
  Rotatable Bond Count (rotbonds); 7
  Hydrogen Bond Donor Count (hbonddonor); 1
  Hydrogen Bond Acceptor Count (hbondacc); 8
• Chemical Identifiers:
  Formula: C28H27Cl2N5O3
  IUPAC Name: 4-(2,4-dichloro-5-methoxyanilino)-6-methoxy-7-[5-[(4-methylpiperazin-1-yl)methyl]furan-3-yl]quinoline-3-carbonitrile
  Canonical SMILES: CN1CCN(CC1)CC2=CC(=CO2)C3=C(C=C4C(=C3)N=CC(=C4NC5=CC(=C(C=C5Cl)Cl)OC)C#N)OC
  InChI: InChI=1S/C28H27Cl2N5O3/c1-34-4-6-35(7-5-34)15-19-8-17(16-38-19)20-9-24-21(10-26(20)36-2)28(18(13-31)14-32-24)33-25-12-27(37-3)23(30)11-22(25)29/h8-12,14,16H,4-7,15H2,1-3H3,(H,32,33)
  InChIKey: ANUHLKPVOXDYSK-UHFFFAOYSA-N
• Cross-matching ID:
  PubChem CID: 11341869
  ChEBI ID: CHEMBL219557
  TTD ID: D03MNN
• Drug-Molecule Activity Atlas (DMA)NEW: Click to Jump to the Detailed DMA Information of This Drug

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Epidermal growth factor receptor (EGFR)	TTGKNB4	EGFR_HUMAN	Inhibitor	[2]
Proto-oncogene c-Src (SRC)	TT6PKBN	SRC_HUMAN	Inhibitor	[2]
Tyrosine-protein kinase ABL1 (ABL)	TT3PJMV	ABL1_HUMAN	Inhibitor	[2]

Molecular Expression Atlas of This Drug

• The Studied Disease: Ischemia
• ICD Disease Classification: 8B10-8B11

Molecule Name	Molecule Type	Gene Name	p-value	Fold-Change	Z-score
Proto-oncogene c-Src (SRC)	DTT	SRC	7.46E-03	-0.2	-1.24
Tyrosine-protein kinase ABL1 (ABL)	DTT	ABL1	6.28E-04	0.33	2.07

References

• [1] Nat Rev Drug Discov. 2013 Feb;12(2):87-90.
• [2] Synthesis and Src kinase inhibitory activity of a series of 4-[(2,4-dichloro-5-methoxyphenyl)amino]-7-furyl-3-quinolinecarbonitriles. J Med Chem. 2006 Dec 28;49(26):7868-76.