General Information of the Compound
| Compound ID |
CP0847937
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| Compound Name |
2-(5-(3-(1-(5-(3-(2-chloro-4-fluorophenoxy)azetidin-1-yl)-4-(6-methoxypyridinium-3-yl)-4H-1,2,4-triazol-3-yl)-27-oxo-2,5,8,11,14,17,20,23-octaoxa-26-azatriacontan-30-yl)-1-ethyl-3-methyl-5-sulfoindolin-2-ylidene)penta-1,3-dienyl)-1-ethyl-3,3-dimethyl-3H-indolium-6-sulfonate 2,2,2-trifluoroacetate
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| Structure |
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| Formula |
C68H87ClF4N8O19S2
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| Molecular Weight |
1496.06
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| Canonical SMILES |
CCN1/C(=C\C=C\C=C\C2=[N+](CC)c3cc(S(=O)(=O)[O-])ccc3C2(C)C)C(C)(CCCC(=O)NCCOCCOCCOCCOCCOCCOCCOCCOCc2nnc(N3CC(Oc4ccc(F)cc4Cl)C3)n2-c2ccc(OC)nc2)c2cc(S(=O)(=O)O)ccc21.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C66H86ClFN8O17S2.C2HF3O2/c1-7-74-56-21-19-51(94(78,79)80)42-54(56)66(5,60(74)14-11-9-10-13-59-65(3,4)53-20-18-52(95(81,82)83)43-57(53)75(59)8-2)24-12-15-62(77)69-25-26-85-27-28-86-29-30-87-31-32-88-33-34-89-35-36-90-37-38-91-39-40-92-47-61-71-72-64(76(61)49-17-23-63(84-6)70-44-49)73-45-50(46-73)93-58-22-16-48(68)41-55(58)67;3-2(4,5)1(6)7/h9-11,13-14,16-23,41-44,50H,7-8,12,15,24-40,45-47H2,1-6H3,(H2-,69,77,78,79,80,81,82,83);(H,6,7)
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| InChIKey |
KWOCUTIWTQBGBC-UHFFFAOYSA-N
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| Physicochemical Property |
"RO5" indicates the cutoff set by lipinski's rule of five: (1) Molecular weight less than 500 Dalton; (2) xlogp less than 5; (3) No more than 5 hbonddonor (Hydrogen Bond Donor Count); (4) No more than 10 hbondacc (Hydrogen Bond Acceptor Count); (5) No more than 10 rotbonds (Rotatable Bond Count). Show/Hide
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Map of Molecular Bioactivity Related to the Compound
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Map of Molecular Bioactivity Related to the Compound Compound Cell Line Protein Bioactivity Value: <= 0.1 μM > 0.1 μM and <= 10 μM > 10 μM Imprecise Activity |
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Table of Molecular Bioactivities Related to the Compound
Protein ID: PT01658, Oxytocin receptor
Protein ID: PT01839, Vasopressin V1a receptor
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor