General Information of the Compound
| Compound ID |
CP0912431
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| Compound Name |
1-[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]propyl]guanidine
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| Structure |
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| Formula |
C92H123N29O15S2
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| Molecular Weight |
1939.318
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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](CCCNC(=N)N)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/C92H123N29O15S2/c1-5-50(2)74-86(133)117-70-46-137-138-47-71(116-77(124)63(29-17-33-102-91(95)96)109-79(126)65(38-54-42-104-60-26-14-12-24-58(54)60)111-76(123)62(28-16-32-101-90(93)94)108-78(125)64(36-52-20-8-6-9-21-52)110-80(127)66(112-82(70)129)40-56-44-99-48-106-56)83(130)119-75(51(3)122)87(134)113-67(41-57-45-100-49-107-57)81(128)114-68(37-53-22-10-7-11-23-53)88(135)120(4)72(30-18-34-103-92(97)98)84(131)115-69(39-55-43-105-61-27-15-13-25-59(55)61)89(136)121-35-19-31-73(121)85(132)118-74/h6-15,20-27,42-45,48-51,62-75,104-105,122H,5,16-19,28-41,46-47H2,1-4H3,(H,99,106)(H,100,107)(H,108,125)(H,109,126)(H,110,127)(H,111,123)(H,112,129)(H,113,134)(H,114,128)(H,115,131)(H,116,124)(H,117,133)(H,118,132)(H,119,130)(H4,93,94,101)(H4,95,96,102)(H4,97,98,103)/t50-,51+,62-,63-,64+,65-,66-,67-,68+,69-,70-,71-,72-,73-,74-,75-/m0/s1
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| InChIKey |
KNWLOSLCTAQNSO-AIMNYZPTSA-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