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]
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
CHEMBL436817
TTD ID
D03MUZ
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Drug Pharmacogenomic Perturbation (DPP)NEW Click to Jump to the Detailed DPP Information of This Drug
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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]
Molecular Interaction Atlas (MIA) 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.