General Information of the Compound
| Compound ID |
CP0861443
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| Compound Name |
US9040663, 56
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| Structure |
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| Formula |
C50H72ClN17O10
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| Molecular Weight |
1106.688
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| Canonical SMILES |
CC(=O)NCC[C@@H]1NC(=O)[C@@H](NC(=O)[C@H](CCCNC(=N)N)NC(C)=O)CCC(=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](Cc2ccccc2Cl)NC1=O
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| InChI |
InChI=1S/C50H72ClN17O10/c1-27(69)57-23-19-38-46(76)67-39(24-29-10-3-5-12-32(29)51)48(78)64-36(16-9-22-60-50(55)56)44(74)68-40(25-30-26-61-33-13-6-4-11-31(30)33)47(77)63-34(42(52)72)14-7-20-58-41(71)18-17-37(45(75)66-38)65-43(73)35(62-28(2)70)15-8-21-59-49(53)54/h3-6,10-13,26,34-40,61H,7-9,14-25H2,1-2H3,(H2,52,72)(H,57,69)(H,58,71)(H,62,70)(H,63,77)(H,64,78)(H,65,73)(H,66,75)(H,67,76)(H,68,74)(H4,53,54,59)(H4,55,56,60)/t34-,35-,36-,37-,38-,39+,40-/m0/s1
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| InChIKey |
KXJHWAIMDKIUMK-OVROWHCOSA-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