Drug Information

Drug General Information
Drug ID
D0X9MZ
Former ID
DNC004089
Drug Name
Cosalane derivative
Indication Discovery agent Investigative [525947]
Structure
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2D MOL

3D MOL
Formula
C59H70B2Cl2Na4O10
Canonical SMILES
B(C1=CC(=CC=C1)COC2=C(C=C(C=C2Cl)C(=CCCC3CCC4(C(C3)CCC5<br />C4CCC6(C5CCC6C(C)CCCC(C)C)C)C)C7=CC(=C(C(=C7)Cl)OCC8=CC<br />=CC(=C8)B(O)[O-])C(=O)[O-])C(=O)[O-])(O)[O-].[Na+].[Na+<br />].[Na+].[Na+]
InChI
1S/C59H72B2Cl2O10.4Na/c1-35(2)10-6-11-36(3)49-20-21-50-46-19-18-42-26-37(22-24-58(42,4)51(46)23-25-59(49,50)5)12-9-17-45(40-29-47(56(64)65)54(52(62)31-40)72-33-38-13-7-15-43(27-38)60(68)69)41-30-48(57(66)67)55(53(63)32-41)73-34-39-14-8-16-44(28-39)61(70)71;;;;/h7-8,13-17,27-32,35-37,42,46,49-51,68,70H,6,9-12,18-26,33-34H2,1-5H3,(H,64,65)(H,66,67);;;;/q-2;4*+1/p-2/t36?,37-,42?,46?,49+,50?,51?,58-,59+;;;;/m0..../s1
InChIKey
ABZNJZXRGKGMJC-MCUHGXDSSA-L
PubChem Compound ID
44371300
Target and Pathway
Target(s) C-C chemokine receptor type 1 Target Info Inhibitor [525947]
KEGG Pathway Cytokine-cytokine receptor interaction
Chemokine signaling pathway
NetPath Pathway IL5 Signaling Pathway
TCR Signaling Pathway
IL2 Signaling Pathway
TNFalpha Signaling Pathway
Leptin Signaling Pathway
PANTHER Pathway Inflammation mediated by chemokine and cytokine signaling pathway
Reactome Chemokine receptors bind chemokines
G alpha (i) signalling events
WikiPathways GPCRs, Class A Rhodopsin-like
Peptide GPCRs
GPCR ligand binding
GPCR downstream signaling
References
Ref 525947Bioorg Med Chem Lett. 2001 Jan 8;11(1):59-62.Inhibition of RANTES/CCR1-mediated chemotaxis by cosalane and related compounds.
Ref 525947Bioorg Med Chem Lett. 2001 Jan 8;11(1):59-62.Inhibition of RANTES/CCR1-mediated chemotaxis by cosalane and related compounds.

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