General Information of the Compound
| Compound ID |
CP0950967
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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]-31,37-bis(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13,34-bis(1H-indol-3-ylmethyl)-35,38-dimethyl-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-16-yl]propanoic acid
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| Structure |
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| Formula |
C92H120N26O17S2
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| Molecular Weight |
1926.271
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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](CCC(=O)O)NC(=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)[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
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| InChI |
InChI=1S/C92H120N26O17S2/c1-6-50(2)75-86(131)113-69-46-136-137-47-70(83(128)115-76(51(3)119)87(132)109-66(41-57-45-98-49-104-57)80(125)107-64(36-52-20-9-7-10-21-52)79(124)105-63(31-32-74(120)121)78(123)111-68(38-54-42-101-60-26-15-13-24-58(54)60)89(134)118-35-19-30-71(118)84(129)114-75)112-77(122)62(28-17-33-99-91(93)94)106-85(130)73(39-55-43-102-61-27-16-14-25-59(55)61)117(5)90(135)72(29-18-34-100-92(95)96)116(4)88(133)67(37-53-22-11-8-12-23-53)110-81(126)65(108-82(69)127)40-56-44-97-48-103-56/h7-16,20-27,42-45,48-51,62-73,75-76,101-102,119H,6,17-19,28-41,46-47H2,1-5H3,(H,97,103)(H,98,104)(H,105,124)(H,106,130)(H,107,125)(H,108,127)(H,109,132)(H,110,126)(H,111,123)(H,112,122)(H,113,131)(H,114,129)(H,115,128)(H,120,121)(H4,93,94,99)(H4,95,96,100)/t50-,51+,62-,63-,64+,65-,66-,67+,68-,69-,70-,71-,72-,73-,75-,76-/m0/s1
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| InChIKey |
QDYYRHYWJPWOTC-XMXDSBKRSA-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