General Information of the Compound
| Compound ID |
CP0902211
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| Compound Name |
US9040663, 68
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| Structure |
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| Formula |
C49H71FN16O11S
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| Molecular Weight |
1111.273
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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(F)cc2)NC(=O)[C@H](CCS(C)(=O)=O)NC1=O
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| InChI |
InChI=1S/C49H71FN16O11S/c1-27(67)60-34(11-6-21-57-48(52)53)42(70)63-36-17-18-40(68)56-20-5-10-33(41(51)69)61-47(75)39(25-29-26-59-32-9-4-3-8-31(29)32)66-43(71)35(12-7-22-58-49(54)55)62-46(74)38(24-28-13-15-30(50)16-14-28)65-45(73)37(64-44(36)72)19-23-78(2,76)77/h3-4,8-9,13-16,26,33-39,59H,5-7,10-12,17-25H2,1-2H3,(H2,51,69)(H,56,68)(H,60,67)(H,61,75)(H,62,74)(H,63,70)(H,64,72)(H,65,73)(H,66,71)(H4,52,53,57)(H4,54,55,58)/t33-,34-,35-,36-,37-,38+,39-/m0/s1
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| InChIKey |
SHUMMQAOTPBZAQ-OFDRTADWSA-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