General Information of the Compound
| Compound ID |
CP0394115
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| Compound Name |
Ac-Nle4-cyclo(Asp5-His6-D-Nle-Pro8-Trp9-Lys10)-NH2
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| Structure |
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| Formula |
C46H66N12O9
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| Molecular Weight |
931.109
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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](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](CCCC)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C46H66N12O9/c1-4-6-14-33(51-27(3)59)41(62)56-37-24-39(60)49-19-11-10-17-32(40(47)61)53-42(63)35(22-29-21-28-13-8-9-16-31(28)52-29)57-45(66)38-18-12-20-58(38)46(67)34(15-7-5-2)54-43(64)36(55-44(37)65)23-30-25-48-26-50-30/h8-9,13,16,21,25-26,32-38,52H,4-7,10-12,14-15,17-20,22-24H2,1-3H3,(H2,47,61)(H,48,50)(H,49,60)(H,51,59)(H,53,63)(H,54,64)(H,55,65)(H,56,62)(H,57,66)/t32-,33-,34+,35-,36-,37-,38-/m0/s1
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| InChIKey |
YJSCYTGISHMZRZ-YARXSHIWSA-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