General Information of the Compound
| Compound ID |
CP0912428
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| Compound Name |
1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13,34-bis(1H-indol-3-ylmethyl)-4,17,31-trimethyl-3,6,12,15,18,21,24,27,30,33,36,39,42,45-tetradecaoxo-47,48-dithia-2,5,11,14,17,20,23,26,29,32,35,38,41,44-tetradecazatricyclo[26.17.4.07,11]nonatetracontan-37-yl]propyl]guanidine
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| Structure |
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| Formula |
C86H110N26O15S2
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| Molecular Weight |
1812.127
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](Cc2c[nH]c3ccccc23)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H]([C@@H](C)O)C(=O)N[C@@H](Cc1c[nH]cn1)C(=O)N[C@H](Cc1ccccc1)C(=O)N(C)[C@@H](CCCNC(=N)N)C(=O)N[C@@H](Cc1c[nH]c3ccccc13)C(=O)N1CCC[C@H]1C(=O)N[C@@H](C)C(=O)N2
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| InChI |
InChI=1S/C86H110N26O15S2/c1-46-71(114)109-67-43-129-128-42-66(78(121)104-62(36-53-40-91-44-97-53)76(119)102-60(32-49-18-7-5-8-19-49)75(118)101-59(26-15-29-93-85(87)88)73(116)103-61(74(117)99-46)34-51-38-95-57-24-13-11-22-55(51)57)108-72(115)47(2)100-81(124)69-28-17-31-112(69)84(127)65(35-52-39-96-58-25-14-12-23-56(52)58)107-80(123)68(27-16-30-94-86(89)90)111(4)83(126)64(33-50-20-9-6-10-21-50)106-77(120)63(37-54-41-92-45-98-54)105-82(125)70(48(3)113)110-79(67)122/h5-14,18-25,38-41,44-48,59-70,95-96,113H,15-17,26-37,42-43H2,1-4H3,(H,91,97)(H,92,98)(H,99,117)(H,100,124)(H,101,118)(H,102,119)(H,103,116)(H,104,121)(H,105,125)(H,106,120)(H,107,123)(H,108,115)(H,109,114)(H,110,122)(H4,87,88,93)(H4,89,90,94)/t46-,47-,48+,59-,60+,61-,62-,63-,64+,65-,66-,67-,68-,69-,70-/m0/s1
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| InChIKey |
HJMAXNXTRYYRCZ-QPVXHZIJSA-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