General Information of the Compound
| Compound ID |
CP0954206
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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-4-[(2S)-butan-2-yl]-16,31-bis(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13,34-bis(1H-indol-3-ylmethyl)-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 |
C91H121N29O15S2
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| Molecular Weight |
1925.291
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=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]([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](CCCNC(=N)N)C(=O)N2
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| InChI |
InChI=1S/C91H121N29O15S2/c1-4-49(2)73-86(133)117-70-45-136-137-46-71(116-77(124)63(29-17-33-102-91(96)97)109-80(127)66(37-53-41-103-59-25-13-11-23-57(53)59)112-75(122)61(27-15-31-100-89(92)93)107-78(125)64(35-51-19-7-5-8-20-51)110-81(128)67(113-83(70)130)39-55-43-98-47-105-55)84(131)119-74(50(3)121)87(134)114-68(40-56-44-99-48-106-56)82(129)111-65(36-52-21-9-6-10-22-52)79(126)108-62(28-16-32-101-90(94)95)76(123)115-69(38-54-42-104-60-26-14-12-24-58(54)60)88(135)120-34-18-30-72(120)85(132)118-73/h5-14,19-26,41-44,47-50,61-74,103-104,121H,4,15-18,27-40,45-46H2,1-3H3,(H,98,105)(H,99,106)(H,107,125)(H,108,126)(H,109,127)(H,110,128)(H,111,129)(H,112,122)(H,113,130)(H,114,134)(H,115,123)(H,116,124)(H,117,133)(H,118,132)(H,119,131)(H4,92,93,100)(H4,94,95,101)(H4,96,97,102)/t49-,50+,61-,62-,63-,64+,65+,66-,67-,68-,69-,70-,71-,72-,73-,74-/m0/s1
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| InChIKey |
RCULCPVSLOFQPR-BWMRZITLSA-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