General Information of the Compound
| Compound ID |
CP0427291
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| Compound Name |
(2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-19-[[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-11-benzyl-34-(3-carbamimidamidopropyl)-3,6,9,12,20,23,26,36-octahydroxy-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-iminopropan-2-yl]-5-(2-hydroxy-2-iminoethyl)-22-(1H-imidazol-5-ylmethyl)-2-(1H-indol-3-ylmethyl)-8-methyl-25-(naphthalen-1-ylmethyl)-32-oxo-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriaconta-3,6,9,12,20,23,26,35-octaene-14-carboximidic acid
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| Structure |
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| Formula |
C81H96N20O15S3
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| Molecular Weight |
1685.985
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2c[nH]c3ccccc23)N2C[C@H](CCCN=C(N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2cccc3ccccc23)NC(=O)[C@H](Cc2cnc[nH]2)NC(=O)[C@H](CSSC[C@H](NC(=O)[C@H](Cc2ccccc2)NC1=O)C(=O)N[C@@H](Cc1ccc(O)cc1)C(N)=O)NC(=O)[C@@H](N)Cc1ccc(O)cc1
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| InChI |
InChI=1S/C81H96N20O15S3/c1-44-71(107)94-60(31-45-11-3-2-4-12-45)74(110)100-66(78(114)93-59(70(84)106)30-47-22-26-54(103)27-23-47)41-119-118-40-65(98-72(108)57(82)29-46-20-24-53(102)25-21-46)79(115)96-62(34-52-37-87-43-90-52)76(112)95-61(32-49-15-9-14-48-13-5-6-17-55(48)49)75(111)99-64-39-117-42-69(105)101(38-51(92-77(64)113)16-10-28-88-81(85)86)67(33-50-36-89-58-19-8-7-18-56(50)58)80(116)97-63(35-68(83)104)73(109)91-44/h2-9,11-15,17-27,36-37,43-44,51,57,59-67,89,102-103H,10,16,28-35,38-42,82H2,1H3,(H2,83,104)(H2,84,106)(H,87,90)(H,91,109)(H,92,113)(H,93,114)(H,94,107)(H,95,112)(H,96,115)(H,97,116)(H,98,108)(H,99,111)(H,100,110)(H4,85,86,88)/t44-,51-,57-,59-,60-,61+,62-,63-,64+,65-,66-,67-/m0/s1
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| InChIKey |
QYTCKLVMQSPBHM-XBDJTHPXSA-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: PT02450, Melanocortin receptor 3
Protein ID: PT01431, Melanocortin receptor 4
Protein ID: PT01528, Melanocortin receptor 5
Protein ID: PT01440, Melanocyte-stimulating hormone receptor