General Information of the Compound
| Compound ID |
CP0435718
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| Compound Name |
2-[(3R,9S,12S,15S,18S,21S,24S,27S)-9,18,21-tribenzyl-24-(1H-imidazol-5-ylmethyl)-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-15-yl]acetamide
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| Structure |
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| Formula |
C50H59N11O9
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| Molecular Weight |
958.09
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccccc2)NC1=O
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| InChI |
InChI=1S/C50H59N11O9/c1-30-43(63)59-39(25-33-17-9-4-10-18-33)49(69)61-22-12-20-41(61)50(70)60-21-11-19-40(60)48(68)58-37(26-34-28-52-29-53-34)47(67)56-35(23-31-13-5-2-6-14-31)45(65)55-36(24-32-15-7-3-8-16-32)46(66)57-38(27-42(51)62)44(64)54-30/h2-10,13-18,28-30,35-41H,11-12,19-27H2,1H3,(H2,51,62)(H,52,53)(H,54,64)(H,55,65)(H,56,67)(H,57,66)(H,58,68)(H,59,63)/t30-,35-,36-,37-,38-,39-,40-,41+/m0/s1
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| InChIKey |
GMCVFRQQOHKQTK-HPMMOBRVSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor