General Information of the Compound
| Compound ID |
CP0376246
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| Compound Name |
(3S,6S,9R,12S,15S,23S)-15-[[(2R)-2-acetamidohexanoyl]amino]-6-[3-(diaminomethylideneamino)propyl]-12-(1H-imidazol-5-ylmethyl)-3-(1H-indol-3-ylmethyl)-1,4,7,10,13-pentamethyl-9-(naphthalen-2-ylmethyl)-2,5,8,11,14,17-hexaoxo-1,4,7,10,13,18-hexazacyclotricosane-23-carboxamide
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| Structure |
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| Formula |
C59H81N15O9
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| Molecular Weight |
1144.393
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| Canonical SMILES |
CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](N(C)C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)N(C)C(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O)C(N)=O
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| InChI |
InChI=1S/C59H81N15O9/c1-8-9-20-44(68-36(2)75)53(78)69-45-32-51(76)64-26-15-14-22-46(52(60)77)70(3)57(82)49(30-40-33-66-43-21-13-12-19-42(40)43)74(7)55(80)47(23-16-27-65-59(61)62)71(4)56(81)48(29-37-24-25-38-17-10-11-18-39(38)28-37)73(6)58(83)50(72(5)54(45)79)31-41-34-63-35-67-41/h10-13,17-19,21,24-25,28,33-35,44-50,66H,8-9,14-16,20,22-23,26-27,29-32H2,1-7H3,(H2,60,77)(H,63,67)(H,64,76)(H,68,75)(H,69,78)(H4,61,62,65)/t44-,45+,46+,47+,48-,49+,50+/m1/s1
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| InChIKey |
JQBPGTIPRHEONU-VVPYAFNRSA-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