General Information of the Compound
| Compound ID |
CP0383561
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| Compound Name |
(9S,12S,15S,18R,21S)-15-[3-(diaminomethylideneamino)propyl]-21-(1H-imidazol-5-ylmethyl)-12-(1H-indol-3-ylmethyl)-18-(naphthalen-2-ylmethyl)-7,11,14,17,20,23-hexaoxo-6,10,13,16,19,22-hexazaspiro[4.18]tricosane-9-carboxamide
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| Structure |
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| Formula |
C46H55N13O7
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| Molecular Weight |
902.03
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| Canonical SMILES |
NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccc3ccccc3c2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCCC2)NC(=O)C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
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| InChI |
InChI=1S/C46H55N13O7/c47-39(61)34-22-38(60)59-46(15-5-6-16-46)44(66)58-37(21-30-24-50-25-53-30)43(65)56-35(19-26-13-14-27-8-1-2-9-28(27)18-26)41(63)54-33(12-7-17-51-45(48)49)40(62)57-36(42(64)55-34)20-29-23-52-32-11-4-3-10-31(29)32/h1-4,8-11,13-14,18,23-25,33-37,52H,5-7,12,15-17,19-22H2,(H2,47,61)(H,50,53)(H,54,63)(H,55,64)(H,56,65)(H,57,62)(H,58,66)(H,59,60)(H4,48,49,51)/t33-,34-,35+,36-,37-/m0/s1
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| InChIKey |
MSRUJRYKGIBVTG-GJOOVXBSSA-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