General Information of the Compound
| Compound ID |
CP0477446
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| Compound Name |
US10131692, Compound 7
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| Structure |
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| Formula |
C44H61ClFN11O8S
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| Molecular Weight |
958.559
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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)N1CCC[C@H]1C(=O)NCCCCNC(N)=N
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| InChI |
InChI=1S/C44H61ClFN11O8S/c1-25(2)37-42(64)54-32(23-35(47)58)39(61)55-33(43(65)57-19-5-7-34(57)41(63)50-17-3-4-18-51-44(48)49)24-66-20-6-8-36(59)52-30(21-26-9-13-28(45)14-10-26)38(60)53-31(40(62)56-37)22-27-11-15-29(46)16-12-27/h9-16,25,30-34,37H,3-8,17-24H2,1-2H3,(H2,47,58)(H,50,63)(H,52,59)(H,53,60)(H,54,64)(H,55,61)(H,56,62)(H4,48,49,51)/t30-,31-,32-,33-,34-,37-/m0/s1
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| InChIKey |
YHANVBIORRRJHA-VGNPQVDOSA-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