General Information of the Compound
| Compound ID |
CP0964819
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| Compound Name |
3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16,31-bis(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13,34-bis(1H-indol-3-ylmethyl)-17-methyl-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propanoic acid
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| Structure |
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| Formula |
C91H118N26O17S2
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| Molecular Weight |
1912.244
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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)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H]([C@@H](C)O)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N[C@@H](CCC(=O)O)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
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| InChI |
InChI=1S/C91H118N26O17S2/c1-5-49(2)74-86(131)113-69-45-135-136-46-70(112-76(121)61(27-16-32-98-90(92)93)104-79(124)64(37-53-41-100-59-25-14-12-23-57(53)59)107-77(122)62(30-31-73(119)120)105-78(123)63(35-51-19-8-6-9-20-51)106-80(125)65(108-82(69)127)39-55-43-96-47-102-55)83(128)115-75(50(3)118)87(132)109-66(40-56-44-97-48-103-56)81(126)110-67(36-52-21-10-7-11-22-52)88(133)116(4)71(28-17-33-99-91(94)95)84(129)111-68(38-54-42-101-60-26-15-13-24-58(54)60)89(134)117-34-18-29-72(117)85(130)114-74/h6-15,19-26,41-44,47-50,61-72,74-75,100-101,118H,5,16-18,27-40,45-46H2,1-4H3,(H,96,102)(H,97,103)(H,104,124)(H,105,123)(H,106,125)(H,107,122)(H,108,127)(H,109,132)(H,110,126)(H,111,129)(H,112,121)(H,113,131)(H,114,130)(H,115,128)(H,119,120)(H4,92,93,98)(H4,94,95,99)/t49-,50+,61-,62-,63+,64-,65-,66-,67+,68-,69-,70-,71-,72-,74-,75-/m0/s1
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| InChIKey |
JHIRSHLLKDOJGA-LPJYYAHMSA-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: PT00911, Melanocyte-stimulating hormone receptor