General Information of the Compound
| Compound ID |
CP0541817
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| Compound Name |
US10131692, Compound 39
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| Structure |
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| Formula |
C49H65ClN12O9S3
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| Molecular Weight |
1097.788
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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)N[C@H](CCCNC(N)=N)C(=O)NCc1ccccc1
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| InChI |
InChI=1S/C49H65ClN12O9S3/c1-28(2)41-47(70)59-36(23-39(51)63)44(67)60-37(48(71)62-27-73-26-38(62)46(69)57-33(12-6-18-54-49(52)53)42(65)55-24-30-9-4-3-5-10-30)25-72-19-8-13-40(64)56-34(21-29-14-16-31(50)17-15-29)43(66)58-35(45(68)61-41)22-32-11-7-20-74-32/h3-5,7,9-11,14-17,20,28,33-38,41H,6,8,12-13,18-19,21-27H2,1-2H3,(H2,51,63)(H,55,65)(H,56,64)(H,57,69)(H,58,66)(H,59,70)(H,60,67)(H,61,68)(H4,52,53,54)/t33-,34+,35+,36+,37+,38+,41+/m1/s1
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| InChIKey |
MUWITFJBIJTDGK-VKDVJWJTSA-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: PT01658, Oxytocin receptor
Protein ID: PT01840, Vasopressin V1b receptor
Protein ID: PT01648, Vasopressin V2 receptor