General Information of the Compound
| Compound ID |
CP0416666
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| Compound Name |
US10131692, Compound 3
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| Structure |
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| Formula |
C45H65ClN12O9S2
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| Molecular Weight |
1017.677
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| Canonical SMILES |
CCNC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=O)[C@@H]1CSCCCC(=O)N[C@@H](Cc2ccc(Cl)cc2)C(=O)N[C@@H](Cc2cccs2)C(=O)N[C@@H](C(C)C)C(=O)N[C@@H](CC(N)=O)C(=O)N1
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| InChI |
InChI=1S/C45H65ClN12O9S2/c1-4-50-38(61)29(10-5-17-51-45(48)49)53-42(65)34-11-6-18-58(34)44(67)33-24-68-19-8-12-36(60)52-30(21-26-13-15-27(46)16-14-26)39(62)54-31(22-28-9-7-20-69-28)41(64)57-37(25(2)3)43(66)55-32(23-35(47)59)40(63)56-33/h7,9,13-16,20,25,29-34,37H,4-6,8,10-12,17-19,21-24H2,1-3H3,(H2,47,59)(H,50,61)(H,52,60)(H,53,65)(H,54,62)(H,55,66)(H,56,63)(H,57,64)(H4,48,49,51)/t29-,30+,31+,32+,33+,34+,37+/m1/s1
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| InChIKey |
RFHOITXXXIKXFJ-FPWPIVABSA-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: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor