General Information of the Compound
| Compound ID |
CP0378445
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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-3,6,9,12,18,24-hexazabicyclo[18.3.1]tetracosa-1(23),20(24),21-triene-13-carboxamide
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| Structure |
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| Formula |
C39H47N11O6
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| Molecular Weight |
765.876
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| Canonical SMILES |
NC(N)=NCCC[C@@H]1NC(=O)[C@@H](Cc2ccccc2)NC(=O)c2cccc(n2)C(=O)NCCCC[C@H](NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC1=O)C(N)=O
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| InChI |
InChI=1S/C39H47N11O6/c40-33(51)27-14-6-7-18-43-34(52)28-15-8-16-29(46-28)35(53)49-31(20-23-10-2-1-3-11-23)37(55)48-30(17-9-19-44-39(41)42)36(54)50-32(38(56)47-27)21-24-22-45-26-13-5-4-12-25(24)26/h1-5,8,10-13,15-16,22,27,30-32,45H,6-7,9,14,17-21H2,(H2,40,51)(H,43,52)(H,47,56)(H,48,55)(H,49,53)(H,50,54)(H4,41,42,44)/t27-,30-,31+,32-/m0/s1
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| InChIKey |
PRDKVDXHWLLADO-ZKKLFSJWSA-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