General Information of the Compound
| Compound ID |
CP0966185
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| Compound Name |
2-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16,31,37-tris(3-carbamimidamidopropyl)-22,43-bis(1H-imidazol-4-ylmethyl)-13,34-bis(1H-indol-3-ylmethyl)-17,35,38-trimethyl-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-25-yl]acetic acid
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| Structure |
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| Formula |
C94H125N29O16S2
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| Molecular Weight |
1981.355
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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](CC(=O)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/C94H125N29O16S2/c1-6-52(2)77-87(135)118-71-49-141-140-48-70(117-78(126)63(29-17-33-103-92(95)96)110-86(134)75(40-56-45-107-62-28-16-14-26-60(56)62)122(5)91(139)74(31-19-35-105-94(99)100)121(4)89(137)68(38-54-23-11-8-12-24-54)115-80(128)65(112-83(71)131)42-58-47-102-51-109-58)82(130)113-66(43-76(124)125)81(129)111-64(41-57-46-101-50-108-57)79(127)114-67(37-53-21-9-7-10-22-53)88(136)120(3)72(30-18-34-104-93(97)98)84(132)116-69(39-55-44-106-61-27-15-13-25-59(55)61)90(138)123-36-20-32-73(123)85(133)119-77/h7-16,21-28,44-47,50-52,63-75,77,106-107H,6,17-20,29-43,48-49H2,1-5H3,(H,101,108)(H,102,109)(H,110,134)(H,111,129)(H,112,131)(H,113,130)(H,114,127)(H,115,128)(H,116,132)(H,117,126)(H,118,135)(H,119,133)(H,124,125)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)/t52-,63-,64-,65-,66-,67+,68+,69-,70-,71-,72-,73-,74-,75-,77-/m0/s1
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| InChIKey |
CRLGCHNGOJRZNC-QWMLEZLWSA-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