Details of the Drug

General Information of Drug (ID: DMFNUHQ)

Drug Name

8-chloro-quinoline-3-carbonitrile

Synonyms

CHEMBL436817; Cyanoquinoline, 11; SCHEMBL6071997; BDBM21898; CHEBI:94979; BRD-K00088062-001-01-3; 4-[(3-Chloro-4-fluorophenyl)amino]-6-[(1H-imidazole-5-ylmethyl)amino]-8-chloro-3-quinolinecarbonitrile

Indication

Disease Entry	ICD 11	Status	REF
Discovery agent	N.A.	Investigative	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 0

Molecular Weight (mw)

427.3

Logarithm of the Partition Coefficient (xlogp)

5

Rotatable Bond Count (rotbonds)

5

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

6

Chemical Identifiers

Formula: C20H13Cl2FN6
IUPAC Name: 8-chloro-4-(3-chloro-4-fluoroanilino)-6-(1H-imidazol-5-ylmethylamino)quinoline-3-carbonitrile
Canonical SMILES: C1=CC(=C(C=C1NC2=C3C=C(C=C(C3=NC=C2C#N)Cl)NCC4=CN=CN4)Cl)F
InChI: InChI=1S/C20H13Cl2FN6/c21-16-4-12(1-2-18(16)23)29-19-11(6-24)7-27-20-15(19)3-13(5-17(20)22)26-9-14-8-25-10-28-14/h1-5,7-8,10,26H,9H2,(H,25,28)(H,27,29)
InChIKey: ONXROKMQGCSOMG-UHFFFAOYSA-N

Cross-matching ID

PubChem CID: 17759555
ChEBI ID: CHEBI:94979
TTD ID: D03MUZ

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
Cot oncogene messenger RNA (MAP3K8 mRNA)	TTGECUM	M3K8_HUMAN	Inhibitor	[1]
Matrix metalloproteinase-3 (MMP-3)	TTUZ2L5	MMP3_HUMAN	Inhibitor	[1]

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Molecular Interaction Atlas (MIA)

MIA Detail

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	Pharmacologic inhibition of tpl2 blocks inflammatory responses in primary human monocytes, synoviocytes, and blood. J Biol Chem. 2007 Nov 16;282(46):33295-304.