General Information of the Compound
| Compound ID |
CP0383564
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| Compound Name |
(8S,11S,14S,17R,20S)-17-benzyl-14-[3-(diaminomethylideneamino)propyl]-20-(1H-imidazol-5-ylmethyl)-11-(1H-indol-3-ylmethyl)-6,10,13,16,19,22-hexaoxo-5,9,12,15,18,21-hexazaspiro[3.18]docosane-8-carboxamide
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| Structure |
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| Formula |
C41H51N13O7
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| Molecular Weight |
837.943
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| Canonical SMILES |
NC(=N)NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)C2(CCC2)NC(=O)C[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
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| InChI |
InChI=1S/C41H51N13O7/c42-34(56)29-19-33(55)54-41(13-7-14-41)39(61)53-32(18-25-21-45-22-48-25)38(60)51-30(16-23-8-2-1-3-9-23)36(58)49-28(12-6-15-46-40(43)44)35(57)52-31(37(59)50-29)17-24-20-47-27-11-5-4-10-26(24)27/h1-5,8-11,20-22,28-32,47H,6-7,12-19H2,(H2,42,56)(H,45,48)(H,49,58)(H,50,59)(H,51,60)(H,52,57)(H,53,61)(H,54,55)(H4,43,44,46)/t28-,29-,30+,31-,32-/m0/s1
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| InChIKey |
GBIPYJZQBQEPRC-LUKCZKMGSA-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