General Information of the Compound
| Compound ID |
CP0382076
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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)-4,7,13-trimethyl-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 |
C57H77N15O9
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| Molecular Weight |
1116.339
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| Canonical SMILES |
CCCC[C@@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=O)[C@H](CCCNC(N)=N)N(C)C(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)N(C)C1=O)C(N)=O
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| InChI |
InChI=1S/C57H77N15O9/c1-6-7-18-43(66-34(2)73)51(76)68-45-30-49(74)62-24-13-12-20-42(50(58)75)67-52(77)47(28-38-31-64-41-19-11-10-17-40(38)41)72(5)56(81)46(21-14-25-63-57(59)60)70(3)54(79)44(27-35-22-23-36-15-8-9-16-37(36)26-35)69-53(78)48(71(4)55(45)80)29-39-32-61-33-65-39/h8-11,15-17,19,22-23,26,31-33,42-48,64H,6-7,12-14,18,20-21,24-25,27-30H2,1-5H3,(H2,58,75)(H,61,65)(H,62,74)(H,66,73)(H,67,77)(H,68,76)(H,69,78)(H4,59,60,63)/t42-,43+,44+,45-,46-,47-,48-/m0/s1
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| InChIKey |
JBPCVEBLPIKYKT-RTFQWTSCSA-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