General Information of the Compound
| Compound ID |
CP0477442
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| Compound Name |
US10131692, Compound 41
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| Structure |
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| Formula |
C43H59ClFN11O8S2
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| Molecular Weight |
976.599
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](Cc2ccc(F)cc2)NC(=O)[C@H](Cc2ccc(Cl)cc2)NC(=O)CCCSC[C@H](NC(=O)[C@H](CC(N)=O)NC1=O)C(=O)N1CSC[C@H]1C(=O)NCCCCNC(N)=N
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| InChI |
InChI=1S/C43H59ClFN11O8S2/c1-24(2)36-41(63)53-31(20-34(46)57)38(60)54-32(42(64)56-23-66-22-33(56)40(62)49-15-3-4-16-50-43(47)48)21-65-17-5-6-35(58)51-29(18-25-7-11-27(44)12-8-25)37(59)52-30(39(61)55-36)19-26-9-13-28(45)14-10-26/h7-14,24,29-33,36H,3-6,15-23H2,1-2H3,(H2,46,57)(H,49,62)(H,51,58)(H,52,59)(H,53,63)(H,54,60)(H,55,61)(H4,47,48,50)/t29-,30-,31-,32-,33-,36-/m0/s1
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| InChIKey |
KMFSARJWXULJLV-MWSMAVIUSA-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