General Information of the Compound
| Compound ID |
CP0434038
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| Compound Name |
Ac-Nle4-cyclo(Asp5-His6-D-Lys-Pro8-Trp9-Lys10)-NH2
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| Structure |
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| Formula |
C46H67N13O9
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| Molecular Weight |
946.124
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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](CCCCN)NC(=O)[C@H](Cc2cnc[nH]2)NC1=O)C(N)=O
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| InChI |
InChI=1S/C46H67N13O9/c1-3-4-13-33(52-27(2)60)41(63)57-37-24-39(61)50-19-10-8-15-32(40(48)62)54-42(64)35(22-29-21-28-12-5-6-14-31(28)53-29)58-45(67)38-17-11-20-59(38)46(68)34(16-7-9-18-47)55-43(65)36(56-44(37)66)23-30-25-49-26-51-30/h5-6,12,14,21,25-26,32-38,53H,3-4,7-11,13,15-20,22-24,47H2,1-2H3,(H2,48,62)(H,49,51)(H,50,61)(H,52,60)(H,54,64)(H,55,65)(H,56,66)(H,57,63)(H,58,67)/t32-,33-,34+,35-,36-,37-,38-/m0/s1
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| InChIKey |
ITSLPEXBHSKVAT-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: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor