General Information of the Compound
| Compound ID |
CP0964686
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| Compound Name |
2-((1R,4S,7S,10S,13S,16S,19S,25S,28R,31S,34S,37S,40S,43S)-19,43-bis((1H-imidazol-5-yl)methyl)-10,34-bis((1H-indol-3-yl)methyl)-16,40-dibenzyl-25-butyl-4,13,31,37-tetrakis(3-guanidinopropyl)-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecaoxo-47,48-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44-pentadecaazabicyclo[26.17.4]nonatetracontan-7-yl)acetic acid
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| Structure |
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| Formula |
C94H127N33O17S2
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| Molecular Weight |
2055.398
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@H](Cc3ccccc3)NC(=O)[C@H](Cc3cnc[nH]3)NC(=O)CNC1=O)C(=O)N[C@@H](Cc1cnc[nH]1)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/C94H127N33O17S2/c1-2-3-24-61-77(131)111-46-75(128)114-70(39-55-44-103-49-112-55)86(140)120-66(35-51-18-6-4-7-19-51)82(136)116-63(28-15-32-106-92(97)98)79(133)123-69(38-54-43-110-60-26-13-11-23-58(54)60)85(139)125-72(41-76(129)130)88(142)119-65(30-17-34-108-94(101)102)81(135)127-74-48-146-145-47-73(89(143)115-61)126-80(134)64(29-16-33-107-93(99)100)118-84(138)68(37-53-42-109-59-25-12-10-22-57(53)59)122-78(132)62(27-14-31-105-91(95)96)117-83(137)67(36-52-20-8-5-9-21-52)121-87(141)71(124-90(74)144)40-56-45-104-50-113-56/h4-13,18-23,25-26,42-45,49-50,61-74,109-110H,2-3,14-17,24,27-41,46-48H2,1H3,(H,103,112)(H,104,113)(H,111,131)(H,114,128)(H,115,143)(H,116,136)(H,117,137)(H,118,138)(H,119,142)(H,120,140)(H,121,141)(H,122,132)(H,123,133)(H,124,144)(H,125,139)(H,126,134)(H,127,135)(H,129,130)(H4,95,96,105)(H4,97,98,106)(H4,99,100,107)(H4,101,102,108)/t61-,62-,63-,64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1
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| InChIKey |
DZOXHHUQYQUKJB-KHKKPXNASA-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: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor