General Information of the Compound
| Compound ID |
CP0411077
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| Compound Name |
US10131692, Compound 14
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| Structure |
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| Formula |
C47H69ClN12O9S2
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| Molecular Weight |
1045.731
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| Canonical SMILES |
CCCCNC(=O)[C@@H](CCCNC(N)=N)NC(=O)[C@@H]1CCCN1C(=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/C47H69ClN12O9S2/c1-4-5-18-52-40(63)31(11-6-19-53-47(50)51)55-44(67)36-12-7-20-60(36)46(69)35-26-70-21-9-13-38(62)54-32(23-28-14-16-29(48)17-15-28)41(64)56-33(24-30-10-8-22-71-30)43(66)59-39(27(2)3)45(68)57-34(25-37(49)61)42(65)58-35/h8,10,14-17,22,27,31-36,39H,4-7,9,11-13,18-21,23-26H2,1-3H3,(H2,49,61)(H,52,63)(H,54,62)(H,55,67)(H,56,64)(H,57,68)(H,58,65)(H,59,66)(H4,50,51,53)/t31-,32+,33+,34+,35+,36+,39+/m1/s1
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| InChIKey |
YDNRYRNVPYTNMU-MLMVTELGSA-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