General Information of the Compound
| Compound ID |
CP0432648
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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)-14,17,23-trimethyl-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 |
C82H113N23O17S2
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| Molecular Weight |
1757.084
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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)N(C)C(=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/C82H113N23O17S2/c1-7-45(2)66-75(117)98-57-42-123-124-43-58(97-69(111)53(26-16-30-88-81(83)84)93-64(107)41-91-68(110)54(38-65(108)109)94-72(114)59-28-18-32-104(59)77(119)56(95-70(57)112)35-48-22-12-9-13-23-48)71(113)100-67(46(3)106)80(122)102(5)62(37-50-40-87-44-92-50)74(116)96-55(34-47-20-10-8-11-21-47)76(118)101(4)61(27-17-31-89-82(85)86)78(120)103(6)63(36-49-39-90-52-25-15-14-24-51(49)52)79(121)105-33-19-29-60(105)73(115)99-66/h8-15,20-25,39-40,44-46,53-63,66-67,90,106H,7,16-19,26-38,41-43H2,1-6H3,(H,87,92)(H,91,110)(H,93,107)(H,94,114)(H,95,112)(H,96,116)(H,97,111)(H,98,117)(H,99,115)(H,100,113)(H,108,109)(H4,83,84,88)(H4,85,86,89)/t45-,46+,53-,54-,55+,56-,57-,58-,59-,60-,61-,62-,63-,66-,67-/m0/s1
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| InChIKey |
ASVPOLVJNKXRRI-NNTZBWPESA-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: PT00914, Melanocortin receptor 4
Protein ID: PT01804, Melanocortin receptor 5
Protein ID: PT00911, Melanocyte-stimulating hormone receptor