General Information of the Compound
| Compound ID |
CP0455319
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| Compound Name |
2-[3-[(3R,9S,12S,15S,18S,21S,24S,27S)-9,18,21-tribenzyl-15-[(1R)-1-hydroxyethyl]-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 |
C50H65N11O9
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| Molecular Weight |
964.138
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| Canonical SMILES |
C[C@@H](O)[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/C50H65N11O9/c1-30-42(63)58-38(29-34-19-10-5-11-20-34)48(69)61-26-14-23-40(61)49(70)60-25-13-22-39(60)46(67)55-35(21-12-24-53-50(51)52)43(64)56-36(27-32-15-6-3-7-16-32)44(65)57-37(28-33-17-8-4-9-18-33)45(66)59-41(31(2)62)47(68)54-30/h3-11,15-20,30-31,35-41,62H,12-14,21-29H2,1-2H3,(H,54,68)(H,55,67)(H,56,64)(H,57,65)(H,58,63)(H,59,66)(H4,51,52,53)/t30-,31+,35-,36-,37-,38-,39-,40+,41-/m0/s1
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| InChIKey |
VEFOOJXXEWBHRI-BRWQPZTMSA-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: PT01440, Melanocyte-stimulating hormone receptor