General Information of the Compound
| Compound ID |
CP0505394
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| Compound Name |
(2S)-2-[[(2S)-6-amino-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(4R,7S,10S,13S,16S,19S,22R,25R)-25-[[(2S)-2-[[(2S)-2-[[(2S,3R)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-amino-3-carboxypropanoyl]pyrrolidine-2-carbonyl]amino]propanoyl]amino]propanoyl]amino]-3-hydroxybutanoyl]amino]propanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-13-(2-amino-2-oxoethyl)-7,16,19-tribenzyl-22-(3-carbamimidamidopropyl)-10-methyl-6,9,12,15,18,21,24-heptaoxo-1,2-dithia-5,8,11,14,17,20,23-heptazacyclohexacosane-4-carbonyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]propanoyl]amino]-5-carbamimidamidopentanoyl]amino]hexanoyl]amino]-4-methylpentanoic acid
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| Structure |
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| Formula |
C107H152N28O27S2
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| Molecular Weight |
2326.696
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCCCN)NC(=O)[C@H](CCCNC(N)=N)NC(=O)[C@H](C)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CSSC[C@H](NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@@H](NC(=O)[C@H](C)NC(=O)[C@H](C)NC(=O)[C@@H]2CCCN2C(=O)[C@@H](N)CC(O)=O)[C@@H](C)O)C(=O)N[C@H](CCCNC(N)=N)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](Cc2ccccc2)C(=O)N[C@@H](CC(N)=O)C(=O)N[C@@H](C)C(=O)N[C@@H](Cc2ccccc2)C(=O)N1)C(O)=O
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| InChI |
InChI=1S/C107H152N28O27S2/c1-55(2)45-79(105(161)162)131-93(149)70(29-18-19-41-108)123-91(147)71(30-20-42-115-106(111)112)122-87(143)57(4)118-94(150)73(49-65-33-37-67(137)38-34-65)129-101(157)81-54-164-163-53-80(132-99(155)75(50-66-35-39-68(138)40-36-66)126-89(145)59(6)121-103(159)85(61(8)136)134-90(146)60(7)117-86(142)56(3)120-102(158)82-32-22-44-135(82)104(160)69(109)51-84(140)141)100(156)124-72(31-21-43-116-107(113)114)92(148)127-76(47-63-25-14-10-15-26-63)96(152)128-77(48-64-27-16-11-17-28-64)97(153)130-78(52-83(110)139)95(151)119-58(5)88(144)125-74(98(154)133-81)46-62-23-12-9-13-24-62/h9-17,23-28,33-40,55-61,69-82,85,136-138H,18-22,29-32,41-54,108-109H2,1-8H3,(H2,110,139)(H,117,142)(H,118,150)(H,119,151)(H,120,158)(H,121,159)(H,122,143)(H,123,147)(H,124,156)(H,125,144)(H,126,145)(H,127,148)(H,128,152)(H,129,157)(H,130,153)(H,131,149)(H,132,155)(H,133,154)(H,134,146)(H,140,141)(H,161,162)(H4,111,112,115)(H4,113,114,116)/t56-,57-,58-,59-,60-,61+,69-,70-,71-,72+,73-,74-,75-,76-,77-,78-,79-,80-,81-,82-,85-/m0/s1
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| InChIKey |
CELKUTCQMPOERU-FKOFVIELSA-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: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor