General Information of the Compound
| Compound ID |
CP0408820
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| Compound Name |
2-[(1R,4S,7S,13S,16S,19R,22S,25S,28R,31S,37S,40S,46S)-19,46-dibenzyl-4-[(2S)-butan-2-yl]-16,31-bis(3-carbamimidamidopropyl)-25-[(1R)-1-hydroxyethyl]-22-(1H-imidazol-5-ylmethyl)-13-(1H-indol-3-ylmethyl)-23-methyl-3,6,12,15,18,21,24,27,30,33,36,39,45,48-tetradecaoxo-50,51-dithia-2,5,11,14,17,20,23,26,29,32,35,38,44,47-tetradecazatetracyclo[26.20.4.07,11.040,44]dopentacontan-37-yl]acetic acid
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| Structure |
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| Formula |
C80H109N23O17S2
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| Molecular Weight |
1729.03
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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](Cc2cnc[nH]2)N(C)C(=O)[C@@H](NC(=O)[C@@H]2CSSC[C@H](NC1=O)C(=O)N[C@@H](Cc1ccccc1)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CC(O)=O)C(=O)NCC(=O)N[C@@H](CCCNC(N)=N)C(=O)N2)[C@@H](C)O
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| InChI |
InChI=1S/C80H109N23O17S2/c1-5-43(2)64-75(117)98-57-40-121-122-41-58(97-67(109)51(24-14-28-86-79(81)82)91-62(105)39-89-66(108)54(36-63(106)107)94-72(114)59-26-16-30-102(59)76(118)55(95-70(57)112)33-46-20-10-7-11-21-46)71(113)100-65(44(3)104)78(120)101(4)61(35-48-38-85-42-90-48)74(116)93-53(32-45-18-8-6-9-19-45)69(111)92-52(25-15-29-87-80(83)84)68(110)96-56(34-47-37-88-50-23-13-12-22-49(47)50)77(119)103-31-17-27-60(103)73(115)99-64/h6-13,18-23,37-38,42-44,51-61,64-65,88,104H,5,14-17,24-36,39-41H2,1-4H3,(H,85,90)(H,89,108)(H,91,105)(H,92,111)(H,93,116)(H,94,114)(H,95,112)(H,96,110)(H,97,109)(H,98,117)(H,99,115)(H,100,113)(H,106,107)(H4,81,82,86)(H4,83,84,87)/t43-,44+,51-,52-,53+,54-,55-,56-,57-,58-,59-,60-,61-,64-,65-/m0/s1
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| InChIKey |
GGRQLTLCDNNEKO-RBKBAHBVSA-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: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor