General Information of the Compound
| Compound ID |
CP0908357
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| Compound Name |
US9040663, 39
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| Structure |
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| Formula |
C50H69N17O9
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| Molecular Weight |
1052.212
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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(C#N)cc2)NC(=O)[C@@H]2CCCN2C1=O
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| InChI |
InChI=1S/C50H69N17O9/c1-28(68)61-35(11-5-21-58-49(53)54)43(71)64-37-18-19-41(69)57-20-4-10-34(42(52)70)62-46(74)39(25-31-27-60-33-9-3-2-8-32(31)33)65-44(72)36(12-6-22-59-50(55)56)63-45(73)38(24-29-14-16-30(26-51)17-15-29)66-47(75)40-13-7-23-67(40)48(37)76/h2-3,8-9,14-17,27,34-40,60H,4-7,10-13,18-25H2,1H3,(H2,52,70)(H,57,69)(H,61,68)(H,62,74)(H,63,73)(H,64,71)(H,65,72)(H,66,75)(H4,53,54,58)(H4,55,56,59)/t34-,35-,36-,37-,38+,39-,40-/m0/s1
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| InChIKey |
BNFUXYDGIWJQJN-IJRTVYNZSA-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