General Information of the Compound
| Compound ID |
CP0460472
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| Compound Name |
2-[(3R,9S,12S,15S,18S,21S,24S,27S)-12-(4-aminobutyl)-9,18,21-tribenzyl-24-[3-(diaminomethylideneamino)propyl]-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 |
C53H71N13O9
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| Molecular Weight |
1034.233
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| Canonical SMILES |
NCCCC[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/C53H71N13O9/c54-25-11-10-21-36-46(69)64-41(31-35-19-8-3-9-20-35)51(74)66-28-14-24-43(66)52(75)65-27-13-23-42(65)50(73)60-37(22-12-26-58-53(56)57)45(68)61-38(29-33-15-4-1-5-16-33)47(70)62-39(30-34-17-6-2-7-18-34)48(71)63-40(32-44(55)67)49(72)59-36/h1-9,15-20,36-43H,10-14,21-32,54H2,(H2,55,67)(H,59,72)(H,60,73)(H,61,68)(H,62,70)(H,63,71)(H,64,69)(H4,56,57,58)/t36-,37-,38-,39-,40-,41-,42-,43+/m0/s1
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| InChIKey |
FLXFHOMVCUNYHP-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