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]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#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
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	[2]
Proto-oncogene c-Src (SRC)	TT6PKBN	SRC_HUMAN	Inhibitor	[2]
Tyrosine-protein kinase ABL1 (ABL)	TT3PJMV	ABL1_HUMAN	Inhibitor	[2]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

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

Molecular Expression Atlas (MEA)

MEA Detail

Jump to Detail Molecular Expression Atlas of This Drug

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.