General Information of the Compound
| Compound ID |
CP0378387
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| Compound Name |
(7S,10R,13S,16S,19S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-ylmethyl)-2,8,11,14,17,25-hexaoxo-3,9,12,15,18,24-hexazatricyclo[24.4.0.03,7]triaconta-1(30),26,28-triene-19-carboxamide
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| Synonyms |
CHEMBL253788
C[CO-o-C6H4-CO-Pro-D-Nal(2)-Arg-Trp-Lys]-NH2
c[CO-o-C6H4-CO-Pro-D-Nal(2)-Arg-Trp-Lys]-NH2
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| Structure |
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| Formula |
C49H57N11O7
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| Molecular Weight |
912.065
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| Canonical SMILES |
NC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
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| InChI |
InChI=1S/C49H57N11O7/c50-42(61)37-17-7-8-22-53-43(62)34-14-3-4-15-35(34)48(67)60-24-10-19-41(60)47(66)59-39(26-29-20-21-30-11-1-2-12-31(30)25-29)45(64)57-38(18-9-23-54-49(51)52)44(63)58-40(46(65)56-37)27-32-28-55-36-16-6-5-13-33(32)36/h1-6,11-16,20-21,25,28,37-41,55H,7-10,17-19,22-24,26-27H2,(H2,50,61)(H,53,62)(H,56,65)(H,57,64)(H,58,63)(H,59,66)(H4,51,52,54)/t37-,38-,39+,40-,41-/m0/s1
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| InChIKey |
VWRQHODLDKRSNP-LIZQXKDQSA-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