General Information of the Compound
| Compound ID |
CP0384519
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| Compound Name |
US10131692, Compound 10
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| Structure |
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| Formula |
C42H60ClN11O8S2
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| Molecular Weight |
946.598
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| Canonical SMILES |
CC(C)[C@@H]1NC(=O)[C@H](Cc2cccs2)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/C42H60ClN11O8S2/c1-24(2)35-40(61)51-30(22-33(44)55)37(58)52-31(41(62)54-17-5-9-32(54)39(60)47-15-3-4-16-48-42(45)46)23-63-18-7-10-34(56)49-28(20-25-11-13-26(43)14-12-25)36(57)50-29(38(59)53-35)21-27-8-6-19-64-27/h6,8,11-14,19,24,28-32,35H,3-5,7,9-10,15-18,20-23H2,1-2H3,(H2,44,55)(H,47,60)(H,49,56)(H,50,57)(H,51,61)(H,52,58)(H,53,59)(H4,45,46,48)/t28-,29-,30-,31-,32-,35-/m0/s1
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| InChIKey |
VXHQBKSIDHVNIG-ZABOXFJKSA-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: PT01884, Vasopressin V2 receptor
Protein ID: PT01648, Vasopressin V2 receptor