General Information of the Compound
| Compound ID |
CP0529703
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| Compound Name |
2-[(3R,9S,12S,15S,18S,21S,24S,27S)-9,18,21-tribenzyl-24-[3-(diaminomethylideneamino)propyl]-12-(2-methylpropyl)-2,8,11,14,17,20,23,26-octaoxo-1,7,10,13,16,19,22,25-octazatricyclo[25.3.0.03,7]triacontan-15-yl]acetamide
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| Structure |
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| Formula |
C53H70N12O9
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| Molecular Weight |
1019.218
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| Canonical SMILES |
CC(C)C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=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)NC1=O
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| InChI |
InChI=1S/C53H70N12O9/c1-32(2)27-37-46(68)63-41(30-35-19-10-5-11-20-35)51(73)65-26-14-23-43(65)52(74)64-25-13-22-42(64)50(72)58-36(21-12-24-57-53(55)56)45(67)60-38(28-33-15-6-3-7-16-33)47(69)61-39(29-34-17-8-4-9-18-34)48(70)62-40(31-44(54)66)49(71)59-37/h3-11,15-20,32,36-43H,12-14,21-31H2,1-2H3,(H2,54,66)(H,58,72)(H,59,71)(H,60,67)(H,61,69)(H,62,70)(H,63,68)(H4,55,56,57)/t36-,37-,38-,39-,40-,41-,42-,43+/m0/s1
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| InChIKey |
FDCFMBVYAORRGJ-KXEQMSFWSA-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