General Information of the Compound
| Compound ID |
CP0867208
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| Compound Name |
US9040663, 4
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| Structure |
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| Formula |
C48H69Cl2N17O9
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| Molecular Weight |
1099.096
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| Canonical SMILES |
CC(=O)N[C@@H](CCCNC(=N)N)C(=O)N[C@H]1CCC(=O)NCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccc(Cl)cc2Cl)NC(=O)[C@H](CCN)NC1=O
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| InChI |
InChI=1S/C48H69Cl2N17O9/c1-25(68)61-33(10-5-19-58-47(53)54)41(71)64-35-14-15-39(69)57-18-4-9-32(40(52)70)62-45(75)38(22-27-24-60-31-8-3-2-7-29(27)31)67-42(72)34(11-6-20-59-48(55)56)63-46(76)37(21-26-12-13-28(49)23-30(26)50)66-44(74)36(16-17-51)65-43(35)73/h2-3,7-8,12-13,23-24,32-38,60H,4-6,9-11,14-22,51H2,1H3,(H2,52,70)(H,57,69)(H,61,68)(H,62,75)(H,63,76)(H,64,71)(H,65,73)(H,66,74)(H,67,72)(H4,53,54,58)(H4,55,56,59)/t32-,33-,34-,35-,36-,37+,38-/m0/s1
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| InChIKey |
JPHOERRRWXXXOC-IQSCWYJSSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT00911, Melanocyte-stimulating hormone receptor