General Information of the Compound
| Compound ID |
CP0432645
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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)-14,23-dimethyl-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 |
C81H111N23O17S2
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| Molecular Weight |
1743.057
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| Canonical SMILES |
CC[C@H](C)[C@@H]1NC(=O)[C@@H]2CCCN2C(=O)[C@H](Cc2c[nH]c3ccccc23)N(C)C(=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/C81H111N23O17S2/c1-6-44(2)65-75(117)98-57-41-122-123-42-58(97-68(110)52(25-15-29-87-80(82)83)92-63(106)40-90-67(109)55(37-64(107)108)95-72(114)59-27-17-31-103(59)77(119)56(96-70(57)112)34-47-21-11-8-12-22-47)71(113)100-66(45(3)105)79(121)101(4)61(36-49-39-86-43-91-49)74(116)94-54(33-46-19-9-7-10-20-46)69(111)93-53(26-16-30-88-81(84)85)76(118)102(5)62(35-48-38-89-51-24-14-13-23-50(48)51)78(120)104-32-18-28-60(104)73(115)99-65/h7-14,19-24,38-39,43-45,52-62,65-66,89,105H,6,15-18,25-37,40-42H2,1-5H3,(H,86,91)(H,90,109)(H,92,106)(H,93,111)(H,94,116)(H,95,114)(H,96,112)(H,97,110)(H,98,117)(H,99,115)(H,100,113)(H,107,108)(H4,82,83,87)(H4,84,85,88)/t44-,45+,52-,53-,54+,55-,56-,57-,58-,59-,60-,61-,62-,65-,66-/m0/s1
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| InChIKey |
PQCXEFURFXSKIG-UTLBBGHISA-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