General Information of the Compound
| Compound ID |
CP0432500
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| Compound Name |
(2S,5R,8R,11S,14S,17S)-5-(3-amino-3-oxopropyl)-8-benzyl-2-butyl-11-[3-(diaminomethylideneamino)propyl]-14-(1H-indol-3-ylmethyl)-3,6,9,12,15,20-hexaoxo-1,4,7,10,13,16-hexazacycloicosane-17-carboxamide
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| Synonyms |
CHEMBL203602
C[Nle-Gln-D-Phe-Arg-Trp-Glu]-NH2
c[Nle-Gln-D-Phe-Arg-Trp-Glu]-NH2
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| Structure |
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| Formula |
C42H58N12O8
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| Molecular Weight |
859.002
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)CC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCN=C(N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@@H](CCC(N)=O)NC1=O)C(N)=O
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| InChI |
InChI=1S/C42H58N12O8/c1-2-3-13-29-37(58)52-31(16-18-34(43)55)39(60)53-32(21-24-10-5-4-6-11-24)40(61)51-30(15-9-20-47-42(45)46)38(59)54-33(22-25-23-48-27-14-8-7-12-26(25)27)41(62)50-28(36(44)57)17-19-35(56)49-29/h4-8,10-12,14,23,28-33,48H,2-3,9,13,15-22H2,1H3,(H2,43,55)(H2,44,57)(H,49,56)(H,50,62)(H,51,61)(H,52,58)(H,53,60)(H,54,59)(H4,45,46,47)/t28-,29-,30-,31+,32+,33-/m0/s1
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| InChIKey |
RNMRQCPIALKVBK-HSPZZYPGSA-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
Clinical Information about the Compound