General Information of the Compound
| Compound ID |
CP0446926
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S)-9,18,21-tribenzyl-15-butyl-12-methyl-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-24-yl]propyl]guanidine
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| Structure |
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| Formula |
C52H69N11O8
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| Molecular Weight |
976.193
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC1=O
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| InChI |
InChI=1S/C52H69N11O8/c1-3-4-23-37-45(65)56-33(2)44(64)61-41(32-36-21-12-7-13-22-36)50(70)63-29-16-26-43(63)51(71)62-28-15-25-42(62)49(69)58-38(24-14-27-55-52(53)54)46(66)59-40(31-35-19-10-6-11-20-35)48(68)60-39(47(67)57-37)30-34-17-8-5-9-18-34/h5-13,17-22,33,37-43H,3-4,14-16,23-32H2,1-2H3,(H,56,65)(H,57,67)(H,58,69)(H,59,66)(H,60,68)(H,61,64)(H4,53,54,55)/t33-,37-,38-,39-,40-,41-,42-,43+/m0/s1
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| InChIKey |
SXSUHWZPZOJQGS-LVXPXGLXSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor