General Information of the Compound
| Compound ID |
CP0476653
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S)-15-(aminomethyl)-9,21-dibenzyl-12-(hydroxymethyl)-2,8,11,14,17,20,23,26-octaoxo-18-(2-phenylethyl)-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 |
C50H66N12O9
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| Molecular Weight |
979.153
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| Canonical SMILES |
NC[C@@H]1NC(=O)[C@H](CCc2ccccc2)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](CO)NC1=O
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| InChI |
InChI=1S/C50H66N12O9/c51-29-38-45(67)60-39(30-63)46(68)58-37(28-33-17-8-3-9-18-33)48(70)62-26-12-21-41(62)49(71)61-25-11-20-40(61)47(69)56-34(19-10-24-54-50(52)53)42(64)57-36(27-32-15-6-2-7-16-32)44(66)55-35(43(65)59-38)23-22-31-13-4-1-5-14-31/h1-9,13-18,34-41,63H,10-12,19-30,51H2,(H,55,66)(H,56,69)(H,57,64)(H,58,68)(H,59,65)(H,60,67)(H4,52,53,54)/t34-,35-,36-,37-,38-,39-,40-,41+/m0/s1
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| InChIKey |
YKHASWSLDVHIPY-JTPPURIGSA-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