General Information of the Compound
| Compound ID |
CP0402649
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| Compound Name |
(5S,8R,11S,14S,17S)-8-benzyl-11-[3-(diaminomethylideneamino)propyl]-5-(1H-imidazol-5-ylmethyl)-14-(1H-indol-3-ylmethyl)-2,2-dimethyl-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
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| Structure |
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| Formula |
C41H53N13O7
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| Molecular Weight |
839.959
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| Canonical SMILES |
CC1(C)NC(=O)CC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C41H53N13O7/c1-41(2)39(61)53-32(19-25-21-45-22-48-25)38(60)51-30(17-23-9-4-3-5-10-23)36(58)50-29(13-8-16-46-40(43)44)35(57)52-31(18-24-20-47-27-12-7-6-11-26(24)27)37(59)49-28(34(42)56)14-15-33(55)54-41/h3-7,9-12,20-22,28-32,47H,8,13-19H2,1-2H3,(H2,42,56)(H,45,48)(H,49,59)(H,50,58)(H,51,60)(H,52,57)(H,53,61)(H,54,55)(H4,43,44,46)/t28-,29-,30+,31-,32-/m0/s1
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| InChIKey |
YSZTVMQFORZYJG-LUKCZKMGSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor