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], [2]

• Drug Type: Small molecular drug
• #Ro5 Violations (Lipinski): 2:
  Molecular Weight (mw); 552.4
  Topological Polar Surface Area (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
  TTD ID: D03MNN

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	[3]
Proto-oncogene c-Src (SRC)	TT6PKBN	SRC_HUMAN	Inhibitor	[3]
Tyrosine-protein kinase ABL1 (ABL)	TT3PJMV	ABL1_HUMAN	Inhibitor	[3]

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

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• [2] Drugs@FDA. U.S. Food and Drug Administration. U.S. Department of Health & Human Services. 2015
• [3] 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.
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