General Information of the Compound
| Compound ID |
CP0432989
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| Compound Name |
Ac-Nle4-cyclo(Asp5-His6-L-Phe-Pro8-Trp9-Lys10)-NH2
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| Structure |
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| Formula |
C49H64N12O9
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| Molecular Weight |
965.126
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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](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C49H64N12O9/c1-3-4-16-36(54-29(2)62)44(65)58-39-26-42(63)52-20-11-10-18-35(43(50)64)56-45(66)37(24-32-23-31-15-8-9-17-34(31)55-32)59-48(69)41-19-12-21-61(41)49(70)40(22-30-13-6-5-7-14-30)60-46(67)38(57-47(39)68)25-33-27-51-28-53-33/h5-9,13-15,17,23,27-28,35-41,55H,3-4,10-12,16,18-22,24-26H2,1-2H3,(H2,50,64)(H,51,53)(H,52,63)(H,54,62)(H,56,66)(H,57,68)(H,58,65)(H,59,69)(H,60,67)/t35-,36-,37-,38-,39-,40-,41-/m0/s1
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| InChIKey |
DKOABVBSZAEDPP-IFLLZMBLSA-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