General Information of the Compound
| Compound ID |
CP0912423
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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)-17,35,38-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-37-yl]propyl]guanidine
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| Structure |
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| Formula |
C94H127N29O15S2
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| Molecular Weight |
1967.372
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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)[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/C94H127N29O15S2/c1-7-52(2)76-86(133)117-70-48-139-140-49-71(116-78(125)64(30-18-34-103-92(95)96)110-85(132)75(41-57-45-107-63-29-17-15-27-61(57)63)122(6)91(138)74(32-20-36-105-94(99)100)121(5)89(136)68(39-55-24-12-9-13-25-55)114-79(126)65(111-81(70)128)42-58-46-101-50-108-58)82(129)119-77(53(3)124)87(134)112-66(43-59-47-102-51-109-59)80(127)113-67(38-54-22-10-8-11-23-54)88(135)120(4)72(31-19-35-104-93(97)98)83(130)115-69(40-56-44-106-62-28-16-14-26-60(56)62)90(137)123-37-21-33-73(123)84(131)118-76/h8-17,22-29,44-47,50-53,64-77,106-107,124H,7,18-21,30-43,48-49H2,1-6H3,(H,101,108)(H,102,109)(H,110,132)(H,111,128)(H,112,134)(H,113,127)(H,114,126)(H,115,130)(H,116,125)(H,117,133)(H,118,131)(H,119,129)(H4,95,96,103)(H4,97,98,104)(H4,99,100,105)/t52-,53+,64-,65-,66-,67+,68+,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1
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| InChIKey |
PVVLKBSYHAGXBD-PFHMOJLXSA-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