General Information of the Compound
| Compound ID |
CP0915659
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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)-2,5,8,11,14,17,20,23,26,29,32,35,38,41,44,49-hexadecaoxo-47,51-dithia-3,6,9,12,15,18,21,24,27,30,33,36,39,42,45-pentadecazabicyclo[26.17.7]dopentacontan-22-yl]acetic acid
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| Structure |
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| Formula |
C97H131N33O18S2
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| Molecular Weight |
2111.462
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| Canonical SMILES |
CCCC[C@@H]1NC(=O)[C@@H]2CSCC(=O)CSC[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/C97H131N33O18S2/c1-2-3-24-64-80(135)114-46-78(132)117-73(39-57-44-106-51-115-57)89(144)123-69(35-53-18-6-4-7-19-53)85(140)119-66(28-15-32-109-95(100)101)82(137)126-72(38-56-43-113-63-26-13-11-23-61(56)63)88(143)128-75(41-79(133)134)91(146)122-68(30-17-34-111-97(104)105)84(139)130-77-50-150-48-59(131)47-149-49-76(92(147)118-64)129-83(138)67(29-16-33-110-96(102)103)121-87(142)71(37-55-42-112-62-25-12-10-22-60(55)62)125-81(136)65(27-14-31-108-94(98)99)120-86(141)70(36-54-20-8-5-9-21-54)124-90(145)74(127-93(77)148)40-58-45-107-52-116-58/h4-13,18-23,25-26,42-45,51-52,64-77,112-113H,2-3,14-17,24,27-41,46-50H2,1H3,(H,106,115)(H,107,116)(H,114,135)(H,117,132)(H,118,147)(H,119,140)(H,120,141)(H,121,142)(H,122,146)(H,123,144)(H,124,145)(H,125,136)(H,126,137)(H,127,148)(H,128,143)(H,129,138)(H,130,139)(H,133,134)(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 |
HICQRDPLMADMBD-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