General Information of the Compound
| Compound ID |
CP0899829
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| Compound Name |
US9040663, 38
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| Structure |
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| Formula |
C49H70ClN17O10
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| Molecular Weight |
1092.661
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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](Cc2cccc(Cl)c2)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C49H70ClN17O10/c1-26(68)61-33(13-6-20-58-48(53)54)42(72)65-36-16-18-40(70)57-19-5-12-32(41(52)71)62-47(77)38(24-28-25-60-31-11-3-2-10-30(28)31)67-43(73)34(14-7-21-59-49(55)56)63-46(76)37(23-27-8-4-9-29(50)22-27)66-45(75)35(64-44(36)74)15-17-39(51)69/h2-4,8-11,22,25,32-38,60H,5-7,12-21,23-24H2,1H3,(H2,51,69)(H2,52,71)(H,57,70)(H,61,68)(H,62,77)(H,63,76)(H,64,74)(H,65,72)(H,66,75)(H,67,73)(H4,53,54,58)(H4,55,56,59)/t32-,33-,34-,35-,36-,37+,38-/m0/s1
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| InChIKey |
YPCZQXKWTSFFSU-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