General Information of the Compound
| Compound ID |
CP0915721
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| Compound Name |
2-[(1R,4S,10S,13S,16S,19S,22S,25S,28R,31S,34S,37S,40S,43S)-13,34-dibenzyl-4-butyl-16,25,37,43-tetrakis(3-guanidinopropyl)-10,31-bis(1H-imidazol-5-ylmethyl)-19,40-bis(1H-indol-3-ylmethyl)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44-pentadecaoxo-47,48-dithia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecazabicyclo[26.17.4]nonatetracontan-22-yl]acetic acid
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| Structure |
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| Formula |
C97H133N33O17S2
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| Molecular Weight |
2097.479
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CSCCCSC[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/C97H133N33O17S2/c1-2-3-25-64-80(134)114-49-78(131)117-73(42-58-47-106-52-115-58)89(143)123-69(38-54-19-6-4-7-20-54)85(139)119-66(29-15-33-109-95(100)101)82(136)126-72(41-57-46-113-63-27-13-11-24-61(57)63)88(142)128-75(44-79(132)133)91(145)122-68(31-17-35-111-97(104)105)84(138)130-77-51-149-37-18-36-148-50-76(92(146)118-64)129-83(137)67(30-16-34-110-96(102)103)121-87(141)71(40-56-45-112-62-26-12-10-23-60(56)62)125-81(135)65(28-14-32-108-94(98)99)120-86(140)70(39-55-21-8-5-9-22-55)124-90(144)74(127-93(77)147)43-59-48-107-53-116-59/h4-13,19-24,26-27,45-48,52-53,64-77,112-113H,2-3,14-18,25,28-44,49-51H2,1H3,(H,106,115)(H,107,116)(H,114,134)(H,117,131)(H,118,146)(H,119,139)(H,120,140)(H,121,141)(H,122,145)(H,123,143)(H,124,144)(H,125,135)(H,126,136)(H,127,147)(H,128,142)(H,129,137)(H,130,138)(H,132,133)(H4,98,99,108)(H4,100,101,109)(H4,102,103,110)(H4,104,105,111)/t64-,65-,66-,67-,68-,69-,70-,71-,72-,73-,74-,75-,76-,77-/m0/s1
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| InChIKey |
HJERQRDKWIWHPW-RJVDFBNNSA-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