General Information of the Compound
| Compound ID |
CP0378391
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| Compound Name |
(4R,7S,10S,13S)-4-benzyl-7-[3-(diaminomethylideneamino)propyl]-10-(1H-indol-3-ylmethyl)-2,5,8,11,19-pentaoxo-3,6,9,12,18,21,24-heptazabicyclo[18.4.0]tetracosa-1(24),20,22-triene-13-carboxamide
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| Synonyms |
CHEMBL438744
C[CO-2,3-pyrazine-CO-D-Phe-Arg-Trp-Lys]-NH2
c[CO-2,3-pyrazine-CO-D-Phe-Arg-Trp-Lys]-NH2
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| Structure |
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| Formula |
C38H46N12O6
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| Molecular Weight |
766.864
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| Canonical SMILES |
NC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2nccnc2C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
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| InChI |
InChI=1S/C38H46N12O6/c39-32(51)26-13-6-7-15-44-36(55)30-31(43-18-17-42-30)37(56)50-28(19-22-9-2-1-3-10-22)34(53)48-27(14-8-16-45-38(40)41)33(52)49-29(35(54)47-26)20-23-21-46-25-12-5-4-11-24(23)25/h1-5,9-12,17-18,21,26-29,46H,6-8,13-16,19-20H2,(H2,39,51)(H,44,55)(H,47,54)(H,48,53)(H,49,52)(H,50,56)(H4,40,41,45)/t26-,27-,28+,29-/m0/s1
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| InChIKey |
JJPMYGFCLXEQSM-FKWFRFQNSA-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