General Information of the Compound
| Compound ID |
CP0408822
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| Compound Name |
1-[3-[(1R,4S,7S,13S,19S,22S,25S,28S,31R,34S,37S,40S,43R,46S)-43-benzyl-4,19-bis[(2S)-butan-2-yl]-34-(3-carbamimidamidopropyl)-28-[(1S)-1-hydroxyethyl]-22-(hydroxymethyl)-46-(1H-imidazol-5-ylmethyl)-37-(1H-indol-3-ylmethyl)-25,38,41,47-tetramethyl-3,6,12,18,21,24,27,30,33,36,39,42,45,48-tetradecaoxo-50,51-dithia-2,5,11,17,20,23,26,29,32,35,38,41,44,47-tetradecazatetracyclo[29.17.4.07,11.013,17]dopentacontan-40-yl]propyl]guanidine
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| Structure |
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| Formula |
C79H117N23O16S2
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| Molecular Weight |
1709.084
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@@H]2CCCN2C(=O)[C@@H](NC(=O)[C@H](CO)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N(C)[C@@H](Cc1cnc[nH]1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(N)=N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@H](C)O)[C@@H](C)CC
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| InChI |
InChI=1S/C79H117N23O16S2/c1-10-42(3)61-71(112)94-55-40-120-119-39-54(67(108)97-63(45(6)104)72(113)89-44(5)64(105)92-53(38-103)66(107)96-62(43(4)11-2)77(118)102-32-20-28-58(102)76(117)101-31-19-27-56(101)68(109)95-61)93-65(106)51(25-17-29-85-78(80)81)90-69(110)59(34-47-36-87-50-24-16-15-23-49(47)50)100(9)75(116)57(26-18-30-86-79(82)83)98(7)73(114)52(33-46-21-13-12-14-22-46)91-70(111)60(99(8)74(55)115)35-48-37-84-41-88-48/h12-16,21-24,36-37,41-45,51-63,87,103-104H,10-11,17-20,25-35,38-40H2,1-9H3,(H,84,88)(H,89,113)(H,90,110)(H,91,111)(H,92,105)(H,93,106)(H,94,112)(H,95,109)(H,96,107)(H,97,108)(H4,80,81,85)(H4,82,83,86)/t42-,43-,44-,45-,51-,52+,53-,54-,55-,56-,57-,58-,59-,60-,61-,62-,63-/m0/s1
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| InChIKey |
VHZUXXIKZIQBLB-BMRXBMFVSA-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