General Information of the Compound
| Compound ID |
CP0967558
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| Compound Name |
3-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,34S,37S,40R,43S)-19,40-dibenzyl-4-[(2S)-butan-2-yl]-16,31,37-tris(3-carbamimidamidopropyl)-22,43-bis(1H-imidazol-4-ylmethyl)-13,34-bis(1H-indol-3-ylmethyl)-17,35,38-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-25-yl]propanoic acid
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| Structure |
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| Formula |
C95H127N29O16S2
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| Molecular Weight |
1995.382
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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)N(C)C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)[C@H](CCC(=O)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)[C@@H](CCCNC(=N)N)C(=O)N(C)[C@@H](Cc1c[nH]c3ccccc13)C(=O)N[C@@H](CCCNC(=N)N)C(=O)N2
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| InChI |
InChI=1S/C95H127N29O16S2/c1-6-53(2)78-88(136)119-72-50-142-141-49-71(118-79(127)64(29-17-35-104-93(96)97)112-87(135)76(42-57-46-108-63-28-16-14-26-61(57)63)123(5)92(140)75(31-19-37-106-95(100)101)122(4)90(138)69(40-55-23-11-8-12-24-55)116-82(130)67(114-84(72)132)44-59-48-103-52-110-59)83(131)111-65(33-34-77(125)126)80(128)113-66(43-58-47-102-51-109-58)81(129)115-68(39-54-21-9-7-10-22-54)89(137)121(3)73(30-18-36-105-94(98)99)85(133)117-70(41-56-45-107-62-27-15-13-25-60(56)62)91(139)124-38-20-32-74(124)86(134)120-78/h7-16,21-28,45-48,51-53,64-76,78,107-108H,6,17-20,29-44,49-50H2,1-5H3,(H,102,109)(H,103,110)(H,111,131)(H,112,135)(H,113,128)(H,114,132)(H,115,129)(H,116,130)(H,117,133)(H,118,127)(H,119,136)(H,120,134)(H,125,126)(H4,96,97,104)(H4,98,99,105)(H4,100,101,106)/t53-,64-,65-,66-,67-,68+,69+,70-,71-,72-,73-,74-,75-,76-,78-/m0/s1
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| InChIKey |
VDHCRROJIVFVLM-BCHBBXIYSA-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