Details of the Drug

General Information of Drug (ID: DMZLKCF)

Drug Name

SB-282241

Synonyms

CCR2B antagonists, GlaxoSmithKline; SB-380732; MCP-1 antagonists, GlaxoSmithKline

Indication

Disease Entry	ICD 11	Status	REF
Inflammation	1A00-CA43.1	Terminated	[1]
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Drug Type

Small molecular drug

Structure

3D MOL

2D MOL

#Ro5 Violations (Lipinski): 2

Molecular Weight (mw)

500.5

Logarithm of the Partition Coefficient (xlogp)

6

Rotatable Bond Count (rotbonds)

9

Hydrogen Bond Donor Count (hbonddonor)

3

Hydrogen Bond Acceptor Count (hbondacc)

3

Chemical Identifiers

Formula: C27H31Cl2N3O2
IUPAC Name: (E)-3-(3,4-dichlorophenyl)-N-[5-[4-(5-hydroxy-1H-indol-3-yl)piperidin-1-yl]pentyl]prop-2-enamide
Canonical SMILES: C1CN(CCC1C2=CNC3=C2C=C(C=C3)O)CCCCCNC(=O)/C=C/C4=CC(=C(C=C4)Cl)Cl
InChI: InChI=1S/C27H31Cl2N3O2/c28-24-7-4-19(16-25(24)29)5-9-27(34)30-12-2-1-3-13-32-14-10-20(11-15-32)23-18-31-26-8-6-21(33)17-22(23)26/h4-9,16-18,20,31,33H,1-3,10-15H2,(H,30,34)/b9-5+
InChIKey: QBRLVMQBZIFWTB-WEVVVXLNSA-N

Cross-matching ID

Molecular Interaction Atlas of This Drug

Drug Therapeutic Target (DTT)

DTT Name	DTT ID	UniProt ID	MOA	REF
C-C chemokine receptor type 2 (CCR2)	TTFZYTO	CCR2_HUMAN	Antagonist	[2]

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Molecular Interaction Atlas (MIA)

Jump to Detail Molecular Interaction Atlas of This Drug

References

1	URL: http://www.guidetopharmacology.org Nucleic Acids Res. 2015 Oct 12. pii: gkv1037. The IUPHAR/BPS Guide to PHARMACOLOGY in 2016: towards curated quantitative interactions between 1300 protein targets and 6000 ligands. (Ligand id: 782).
2	Patent EP2727944 A1.