General Information of the Compound
| Compound ID |
CP0408813
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| Compound Name |
2-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,37S,40S,46S)-19,46-dibenzyl-4-[(2S)-butan-2-yl]-16,31-bis(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-3,6,12,15,18,21,24,27,30,33,36,39,45,48-tetradecaoxo-50,51-dithia-2,5,11,14,17,20,23,26,29,32,35,38,44,47-tetradecazatetracyclo[26.20.4.07,11.040,44]dopentacontan-37-yl]acetic acid
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| Structure |
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| Formula |
C79H107N23O17S2
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| Molecular Weight |
1715.003
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O
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| InChI |
InChI=1S/C79H107N23O17S2/c1-4-42(2)63-74(116)98-57-39-120-121-40-58(97-66(108)50(23-13-27-85-78(80)81)90-61(104)38-88-65(107)54(35-62(105)106)93-72(114)59-25-15-29-101(59)76(118)55(95-70(57)112)32-45-19-9-6-10-20-45)71(113)100-64(43(3)103)75(117)94-53(34-47-37-84-41-89-47)69(111)92-52(31-44-17-7-5-8-18-44)68(110)91-51(24-14-28-86-79(82)83)67(109)96-56(33-46-36-87-49-22-12-11-21-48(46)49)77(119)102-30-16-26-60(102)73(115)99-63/h5-12,17-22,36-37,41-43,50-60,63-64,87,103H,4,13-16,23-35,38-40H2,1-3H3,(H,84,89)(H,88,107)(H,90,104)(H,91,110)(H,92,111)(H,93,114)(H,94,117)(H,95,112)(H,96,109)(H,97,108)(H,98,116)(H,99,115)(H,100,113)(H,105,106)(H4,80,81,85)(H4,82,83,86)/t42-,43+,50-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,63-,64-/m0/s1
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| InChIKey |
SJOQDGYJJVWVGL-IVDSFYENSA-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: PT01325, Melanocortin receptor 3
Protein ID: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor