General Information of the Compound
| Compound ID |
CP0941169
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| Compound Name |
2-[(1R,4S,7R,10S,13S,16R,19S,25R,28S,31S,34S,37R,40S)-16,37-dibenzyl-4,13,28,34-tetrakis(3-carbamimidamidopropyl)-19,40-bis(1H-imidazol-4-ylmethyl)-10,31-bis(1H-indol-3-ylmethyl)-14,32,35-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-7-yl]acetic acid
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| Structure |
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| Formula |
C91H122N32O16S2
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| Molecular Weight |
1984.319
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| Canonical SMILES |
CN1C(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC(=O)CNC(=O)[C@@H]2CSSC[C@H](NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](CC(=O)O)NC(=O)[C@H](Cc3c[nH]c4ccccc34)NC(=O)[C@@H]1CCCNC(=N)N)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/C91H122N32O16S2/c1-121-70(28-16-32-104-90(96)97)83(135)116-62(36-52-41-106-58-24-12-10-22-56(52)58)78(130)115-65(40-74(125)126)81(133)112-60(26-14-30-102-88(92)93)76(128)120-69-47-141-140-46-68(75(127)108-45-73(124)111-63(38-54-43-100-48-109-54)79(131)117-66(85(121)137)34-50-18-6-4-7-19-50)119-77(129)61(27-15-31-103-89(94)95)113-84(136)72(37-53-42-107-59-25-13-11-23-57(53)59)123(3)87(139)71(29-17-33-105-91(98)99)122(2)86(138)67(35-51-20-8-5-9-21-51)118-80(132)64(114-82(69)134)39-55-44-101-49-110-55/h4-13,18-25,41-44,48-49,60-72,106-107H,14-17,26-40,45-47H2,1-3H3,(H,100,109)(H,101,110)(H,108,127)(H,111,124)(H,112,133)(H,113,136)(H,114,134)(H,115,130)(H,116,135)(H,117,131)(H,118,132)(H,119,129)(H,120,128)(H,125,126)(H4,92,93,102)(H4,94,95,103)(H4,96,97,104)(H4,98,99,105)/t60-,61-,62-,63-,64-,65+,66+,67+,68-,69-,70-,71-,72-/m0/s1
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| InChIKey |
VNKGTZHAAMHYKK-HBLZZUKZSA-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