General Information of the Compound
| Compound ID |
CP0427290
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| Compound Name |
(2R,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-2-(naphthalen-2-ylmethyl)-3,6,9,12,20,23,26,32,36-nonaoxo-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 |
C79H95N19O15S3
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| Molecular Weight |
1646.948
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](CC(N)=O)NC(=O)[C@@H](Cc2ccc3ccccc3c2)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/C79H95N19O15S3/c1-44-69(104)91-58(32-45-11-4-2-5-12-45)72(107)97-64(76(111)90-57(68(82)103)31-48-21-26-55(100)27-22-48)41-116-115-40-63(95-70(105)56(80)30-47-19-24-54(99)25-20-47)77(112)93-60(35-53-37-85-43-87-53)74(109)92-59(33-46-13-6-3-7-14-46)73(108)96-62-39-114-42-67(102)98(38-52(89-75(62)110)17-10-28-86-79(83)84)65(78(113)94-61(36-66(81)101)71(106)88-44)34-49-18-23-50-15-8-9-16-51(50)29-49/h2-9,11-16,18-27,29,37,43-44,52,56-65,99-100H,10,17,28,30-36,38-42,80H2,1H3,(H2,81,101)(H2,82,103)(H,85,87)(H,88,106)(H,89,110)(H,90,111)(H,91,104)(H,92,109)(H,93,112)(H,94,113)(H,95,105)(H,96,108)(H,97,107)(H4,83,84,86)/t44-,52-,56-,57-,58-,59+,60-,61-,62+,63-,64-,65+/m0/s1
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| InChIKey |
KIRVLPVFDKQTQF-BVSPDFHBSA-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