General Information of the Compound
| Compound ID |
CP0876124
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| Compound Name |
Ac-Nle4-cyclo(Asp5-His6-D-4-Dip-Pro8-Trp9-Lys10)-NH2
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| Structure |
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| Formula |
C55H68N12O9
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| Molecular Weight |
1041.224
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| Canonical SMILES |
CCCC[C@H](NC(C)=O)C(=O)N[C@H]1CC(=O)NCCCC[C@@H](C(N)=O)NC(=O)[C@H](Cc2cc3ccccc3[nH]2)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](C(c2ccccc2)c2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O
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| InChI |
InChI=1S/C55H68N12O9/c1-3-4-21-41(60-33(2)68)50(71)64-44-30-46(69)58-25-14-13-23-40(49(56)70)62-51(72)42(28-37-27-36-20-11-12-22-39(36)61-37)65-54(75)45-24-15-26-67(45)55(76)48(47(34-16-7-5-8-17-34)35-18-9-6-10-19-35)66-53(74)43(63-52(44)73)29-38-31-57-32-59-38/h5-12,16-20,22,27,31-32,40-45,47-48,61H,3-4,13-15,21,23-26,28-30H2,1-2H3,(H2,56,70)(H,57,59)(H,58,69)(H,60,68)(H,62,72)(H,63,73)(H,64,71)(H,65,75)(H,66,74)/t40-,41-,42-,43-,44-,45-,48+/m0/s1
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| InChIKey |
IQLBYPCPYGLSQC-OIOIWEDZSA-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