General Information of the Compound
| Compound ID |
CP0859026
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| Compound Name |
5-(3-(34-(3-carboxy-4-(3-oxo-3H-xanthen-9-yl)phenyl)-27,34-dioxo-2,5,8,11,14,17,20,23-octaoxa-26,33-diazatetratriacontyl)-5-(3-(2-chloro-4-fluorophenoxy)azetidin-1-yl)-4H-1,2,4-triazol-4-yl)-2-methoxypyridinium 2,2,2-trifluoroacetate
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| Structure |
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| Formula |
C63H72ClF4N7O19
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| Molecular Weight |
1342.744
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| Canonical SMILES |
COc1ccc(-n2c(COCCOCCOCCOCCOCCOCCOCCOCCNC(=O)CCCCCNC(=O)c3ccc(-c4c5ccc(=O)cc-5oc5cc(O)ccc45)c(C(=O)O)c3)nnc2N2CC(Oc3ccc(F)cc3Cl)C2)cn1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C61H71ClFN7O17.C2HF3O2/c1-77-57-15-8-43(37-66-57)70-55(67-68-61(70)69-38-46(39-69)86-52-14-7-42(63)34-51(52)62)40-85-32-31-84-30-29-83-28-27-82-26-25-81-24-23-80-22-21-79-20-19-78-18-17-64-56(73)5-3-2-4-16-65-59(74)41-6-11-47(50(33-41)60(75)76)58-48-12-9-44(71)35-53(48)87-54-36-45(72)10-13-49(54)58;3-2(4,5)1(6)7/h6-15,33-37,46,71H,2-5,16-32,38-40H2,1H3,(H,64,73)(H,65,74)(H,75,76);(H,6,7)
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| InChIKey |
NPQDXUKOQJVLPC-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