General Information of the Compound
| Compound ID |
CP0548197
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| Compound Name |
US10131692, Compound 40
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| Structure |
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| Formula |
C41H58ClN11O8S3
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| Molecular Weight |
964.638
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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)N1CSC[C@H]1C(=O)NCCCCNC(N)=N
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| InChI |
InChI=1S/C41H58ClN11O8S3/c1-23(2)34-39(60)50-29(19-32(43)54)36(57)51-30(40(61)53-22-63-21-31(53)38(59)46-13-3-4-14-47-41(44)45)20-62-15-6-8-33(55)48-27(17-24-9-11-25(42)12-10-24)35(56)49-28(37(58)52-34)18-26-7-5-16-64-26/h5,7,9-12,16,23,27-31,34H,3-4,6,8,13-15,17-22H2,1-2H3,(H2,43,54)(H,46,59)(H,48,55)(H,49,56)(H,50,60)(H,51,57)(H,52,58)(H4,44,45,47)/t27-,28-,29-,30-,31-,34-/m0/s1
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| InChIKey |
NQLDKGXFJXYXAS-HWKKFYSMSA-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