General Information of the Compound
| Compound ID |
CP0418041
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| Compound Name |
(2S,5S,8S,11S,14R,19R,22S,25R,28S,34S)-N-[(2S)-1-amino-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]-19-[[(2S)-2-amino-3-(4-hydroxyphenyl)propanoyl]amino]-5-(2-amino-2-oxoethyl)-11,25-dibenzyl-34-(3-carbamimidamidopropyl)-22-(1H-imidazol-4-ylmethyl)-8-methyl-3,6,9,12,20,23,26,32,36-nonaoxo-2-[(4-phenylphenyl)methyl]-16,17,30-trithia-1,4,7,10,13,21,24,27,35-nonazabicyclo[26.4.4]hexatriacontane-14-carboxamide
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| Structure |
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| Formula |
C81H97N19O15S3
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| Molecular Weight |
1672.986
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccc(cc2)-c2ccccc2)N2C[C@H](CCCN=C(N)N)NC(=O)[C@@H](CSCC2=O)NC(=O)[C@@H](Cc2ccccc2)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/C81H97N19O15S3/c1-46-71(106)93-60(34-47-12-5-2-6-13-47)74(109)99-66(78(113)92-59(70(84)105)33-50-23-29-57(102)30-24-50)43-118-117-42-65(97-72(107)58(82)32-49-21-27-56(101)28-22-49)79(114)95-62(37-55-39-87-45-89-55)76(111)94-61(35-48-14-7-3-8-15-48)75(110)98-64-41-116-44-69(104)100(40-54(91-77(64)112)18-11-31-88-81(85)86)67(80(115)96-63(38-68(83)103)73(108)90-46)36-51-19-25-53(26-20-51)52-16-9-4-10-17-52/h2-10,12-17,19-30,39,45-46,54,58-67,101-102H,11,18,31-38,40-44,82H2,1H3,(H2,83,103)(H2,84,105)(H,87,89)(H,90,108)(H,91,112)(H,92,113)(H,93,106)(H,94,111)(H,95,114)(H,96,115)(H,97,107)(H,98,110)(H,99,109)(H4,85,86,88)/t46-,54-,58-,59-,60-,61+,62-,63-,64+,65-,66-,67-/m0/s1
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| InChIKey |
NEZJXKKVAAYZDD-FGKMWJJFSA-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