General Information of the Compound
| Compound ID |
CP0952333
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| Compound Name |
1-[3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-4,19,40-tribenzyl-16-(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22,43-bis(1H-imidazol-4-ylmethyl)-13,34-bis(1H-indol-3-ylmethyl)-17,31-dimethyl-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 |
C92H114N26O15S2
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| Molecular Weight |
1888.225
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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](Cc1ccccc1)C(=O)N2
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| InChI |
InChI=1S/C92H114N26O15S2/c1-51-77(120)114-73-48-135-134-47-72(84(127)109-68(41-58-45-97-49-103-58)82(125)107-65(36-53-20-7-4-8-21-53)80(123)106-64(30-17-33-99-91(93)94)78(121)108-67(79(122)105-51)39-56-43-101-62-28-15-13-26-60(56)62)115-81(124)66(37-54-22-9-5-10-23-54)110-87(130)75-32-19-35-118(75)90(133)71(40-57-44-102-63-29-16-14-27-61(57)63)113-86(129)74(31-18-34-100-92(95)96)117(3)89(132)70(38-55-24-11-6-12-25-55)112-83(126)69(42-59-46-98-50-104-59)111-88(131)76(52(2)119)116-85(73)128/h4-16,20-29,43-46,49-52,64-76,101-102,119H,17-19,30-42,47-48H2,1-3H3,(H,97,103)(H,98,104)(H,105,122)(H,106,123)(H,107,125)(H,108,121)(H,109,127)(H,110,130)(H,111,131)(H,112,126)(H,113,129)(H,114,120)(H,115,124)(H,116,128)(H4,93,94,99)(H4,95,96,100)/t51-,52+,64-,65+,66-,67-,68-,69-,70+,71-,72-,73-,74-,75-,76-/m0/s1
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| InChIKey |
PCKSOAZIMLQBHU-QUSUUWNGSA-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