General Information of the Compound
| Compound ID |
CP0382079
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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-methyl-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 |
C55H73N15O9
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| Molecular Weight |
1088.285
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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)NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C55H73N15O9/c1-4-5-16-41(64-32(2)71)49(74)69-45-28-47(72)60-22-11-10-18-40(48(56)73)65-53(78)46(26-36-29-62-39-17-9-8-15-38(36)39)70(3)54(79)42(19-12-23-61-55(57)58)66-50(75)43(25-33-20-21-34-13-6-7-14-35(34)24-33)67-51(76)44(68-52(45)77)27-37-30-59-31-63-37/h6-9,13-15,17,20-21,24,29-31,40-46,62H,4-5,10-12,16,18-19,22-23,25-28H2,1-3H3,(H2,56,73)(H,59,63)(H,60,72)(H,64,71)(H,65,78)(H,66,75)(H,67,76)(H,68,77)(H,69,74)(H4,57,58,61)/t40-,41+,42-,43+,44-,45-,46-/m0/s1
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| InChIKey |
QTGLDSNZORTQEK-PIHYJXJMSA-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