General Information of the Compound
| Compound ID |
CP0384356
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| Compound Name |
(7S,10R,13S,16S,19S)-13-[3-(diaminomethylideneamino)propyl]-16-(1H-indol-3-ylmethyl)-10-(naphthalen-2-ylmethyl)-2,8,11,14,17,28-hexaoxo-3,9,12,15,18,24-hexazatricyclo[27.4.0.03,7]tritriaconta-1(33),29,31-triene-19-carboxamide
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| Synonyms |
CHEMBL398665
C[CO-(CH2)3-CO-Pro-D-Nal(2)-Arg-Trp-Lys]-NH2
c[CO-(CH2)3-CO-Pro-D-Nal(2)-Arg-Trp-Lys]-NH2
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| Structure |
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| Formula |
C52H63N11O7
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| Molecular Weight |
954.146
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| Canonical SMILES |
NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@@H]2CCCN2C(=O)c2ccccc2C(=O)CCCNCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
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| InChI |
InChI=1S/C52H63N11O7/c53-46(65)40-18-7-8-24-56-25-10-21-45(64)37-15-3-4-16-38(37)51(70)63-27-11-20-44(63)50(69)62-42(29-32-22-23-33-12-1-2-13-34(33)28-32)48(67)60-41(19-9-26-57-52(54)55)47(66)61-43(49(68)59-40)30-35-31-58-39-17-6-5-14-36(35)39/h1-6,12-17,22-23,28,31,40-44,56,58H,7-11,18-21,24-27,29-30H2,(H2,53,65)(H,59,68)(H,60,67)(H,61,66)(H,62,69)(H4,54,55,57)/t40-,41-,42+,43-,44-/m0/s1
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| InChIKey |
YUUZCRILYWDWPO-PURVKFDZSA-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