General Information of the Compound
| Compound ID |
CP0894652
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| Compound Name |
US9040663, 114
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| Structure |
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| Formula |
C50H70F3N17O10
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| Molecular Weight |
1126.213
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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](Cc2ccccc2C(F)(F)F)NC(=O)[C@H](CCC(N)=O)NC1=O
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| InChI |
InChI=1S/C50H70F3N17O10/c1-26(71)64-33(14-7-21-61-48(56)57)42(75)68-36-17-19-40(73)60-20-6-13-32(41(55)74)65-46(79)38(24-28-25-63-31-12-5-3-10-29(28)31)70-43(76)34(15-8-22-62-49(58)59)66-47(80)37(23-27-9-2-4-11-30(27)50(51,52)53)69-45(78)35(67-44(36)77)16-18-39(54)72/h2-5,9-12,25,32-38,63H,6-8,13-24H2,1H3,(H2,54,72)(H2,55,74)(H,60,73)(H,64,71)(H,65,79)(H,66,80)(H,67,77)(H,68,75)(H,69,78)(H,70,76)(H4,56,57,61)(H4,58,59,62)/t32-,33-,34-,35-,36-,37+,38-/m0/s1
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| InChIKey |
ITVFKSXIFRKUOS-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