General Information of the Compound
| Compound ID |
CP0376626
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S)-9,18,21-tribenzyl-15-[4-(diaminomethylideneamino)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 |
C53H72N14O8
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| Molecular Weight |
1033.249
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CCCCNC(N)=N)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/C53H72N14O8/c1-33-44(68)65-41(32-36-20-9-4-10-21-36)50(74)67-29-15-25-43(67)51(75)66-28-14-24-42(66)49(73)62-38(23-13-27-59-53(56)57)46(70)63-40(31-35-18-7-3-8-19-35)48(72)64-39(30-34-16-5-2-6-17-34)47(71)61-37(45(69)60-33)22-11-12-26-58-52(54)55/h2-10,16-21,33,37-43H,11-15,22-32H2,1H3,(H,60,69)(H,61,71)(H,62,73)(H,63,70)(H,64,72)(H,65,68)(H4,54,55,58)(H4,56,57,59)/t33-,37-,38-,39-,40-,41-,42-,43+/m0/s1
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| InChIKey |
KEMPMTFFIIKEBA-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