General Information of the Compound
| Compound ID |
CP0955843
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| Compound Name |
1-[3-[(1R,4S,7S,10S,13S,16R,19S,22S,25R,28S,31S,34S,37R,40S)-16,37-dibenzyl-4-[(2S)-butan-2-yl]-13-(3-carbamimidamidopropyl)-22-[(1R)-1-hydroxyethyl]-19,40-bis(1H-imidazol-4-ylmethyl)-10,31-bis(1H-indol-3-ylmethyl)-7,14,28-trimethyl-3,6,9,12,15,18,21,24,27,30,33,36,39,42-tetradecaoxo-44,45-dithia-2,5,8,11,14,17,20,23,26,29,32,35,38,41-tetradecazabicyclo[23.17.4]hexatetracontan-34-yl]propyl]guanidine
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| Structure |
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| Formula |
C87H114N26O15S2
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| Molecular Weight |
1828.17
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@H](C)NC(=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@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](C)C(=O)N2
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| InChI |
InChI=1S/C87H114N26O15S2/c1-7-46(2)70-83(126)110-67-42-129-130-43-68(109-72(115)47(3)100-75(118)62(34-52-38-96-58-26-16-14-24-56(52)58)104-74(117)60(28-18-30-94-86(88)89)102-77(120)61(32-50-20-10-8-11-21-50)103-78(121)64(105-80(67)123)36-54-40-92-44-98-54)81(124)112-71(49(5)114)84(127)107-65(37-55-41-93-45-99-55)79(122)108-66(33-51-22-12-9-13-23-51)85(128)113(6)69(29-19-31-95-87(90)91)82(125)106-63(76(119)101-48(4)73(116)111-70)35-53-39-97-59-27-17-15-25-57(53)59/h8-17,20-27,38-41,44-49,60-71,96-97,114H,7,18-19,28-37,42-43H2,1-6H3,(H,92,98)(H,93,99)(H,100,118)(H,101,119)(H,102,120)(H,103,121)(H,104,117)(H,105,123)(H,106,125)(H,107,127)(H,108,122)(H,109,115)(H,110,126)(H,111,116)(H,112,124)(H4,88,89,94)(H4,90,91,95)/t46-,47-,48-,49+,60-,61+,62-,63-,64-,65-,66+,67-,68-,69-,70-,71-/m0/s1
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| InChIKey |
UVJBRYNBZSRMBZ-QBVFIYOBSA-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