General Information of the Compound
| Compound ID |
CP0477444
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| Compound Name |
US10131692, Compound 33
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| Structure |
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| Formula |
C44H63ClN12O9S3
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| Molecular Weight |
1035.717
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| Canonical SMILES |
CCNC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H]1CSCN1C(=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/C44H63ClN12O9S3/c1-4-49-37(60)28(9-5-15-50-44(47)48)52-41(64)33-22-68-23-57(33)43(66)32-21-67-16-7-10-35(59)51-29(18-25-11-13-26(45)14-12-25)38(61)53-30(19-27-8-6-17-69-27)40(63)56-36(24(2)3)42(65)54-31(20-34(46)58)39(62)55-32/h6,8,11-14,17,24,28-33,36H,4-5,7,9-10,15-16,18-23H2,1-3H3,(H2,46,58)(H,49,60)(H,51,59)(H,52,64)(H,53,61)(H,54,65)(H,55,62)(H,56,63)(H4,47,48,50)/t28-,29+,30+,31+,32+,33+,36+/m1/s1
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| InChIKey |
KTSFJPQWAZAEBR-RSLIBYSRSA-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