General Information of the Compound
| Compound ID |
CP0413671
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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]-11,22,25-tribenzyl-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)-2-(1H-indol-3-ylmethyl)-8-methyl-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 |
C80H96N18O15S3
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| Molecular Weight |
1645.96
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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](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)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/C80H96N18O15S3/c1-45-70(104)91-59(34-46-14-5-2-6-15-46)74(108)97-65(77(111)90-58(69(83)103)33-50-25-29-54(100)30-26-50)43-116-115-42-64(95-71(105)56(81)32-49-23-27-53(99)28-24-49)78(112)93-60(35-47-16-7-3-8-17-47)73(107)92-61(36-48-18-9-4-10-19-48)75(109)96-63-41-114-44-68(102)98(40-52(89-76(63)110)20-13-31-86-80(84)85)66(37-51-39-87-57-22-12-11-21-55(51)57)79(113)94-62(38-67(82)101)72(106)88-45/h2-12,14-19,21-30,39,45,52,56,58-66,87,99-100H,13,20,31-38,40-44,81H2,1H3,(H2,82,101)(H2,83,103)(H,88,106)(H,89,110)(H,90,111)(H,91,104)(H,92,107)(H,93,112)(H,94,113)(H,95,105)(H,96,109)(H,97,108)(H4,84,85,86)/t45-,52-,56-,58-,59-,60-,61+,62-,63+,64-,65-,66-/m0/s1
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| InChIKey |
GZWGEWCWRAMJIB-TWLSXMBOSA-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