General Information of the Compound
| Compound ID |
CP0382072
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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)-1,4,10,13-tetramethyl-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 |
C58H79N15O9
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| Molecular Weight |
1130.366
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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)NC(=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/C58H79N15O9/c1-7-8-19-43(67-35(2)74)52(77)69-45-31-50(75)63-25-14-13-22-46(51(59)76)70(3)56(81)48(29-39-32-65-42-20-12-11-18-41(39)42)72(5)54(79)44(21-15-26-64-58(60)61)68-53(78)47(28-36-23-24-37-16-9-10-17-38(37)27-36)71(4)57(82)49(73(6)55(45)80)30-40-33-62-34-66-40/h9-12,16-18,20,23-24,27,32-34,43-49,65H,7-8,13-15,19,21-22,25-26,28-31H2,1-6H3,(H2,59,76)(H,62,66)(H,63,75)(H,67,74)(H,68,78)(H,69,77)(H4,60,61,64)/t43-,44+,45+,46+,47-,48+,49+/m1/s1
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| InChIKey |
QVPIOQKSNXBTRY-SKIPEOATSA-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