General Information of the Compound
| Compound ID |
CP0478369
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| Compound Name |
(1S,4R,7S,13R,18R,21S,24S,27S,30S,38S)-13-[[(2S)-2-amino-1-hydroxy-3-(4-hydroxyphenyl)propylidene]amino]-4,21-dibenzyl-38-(3-carbamimidamidopropyl)-3,6,20,23,26,29,36-heptahydroxy-N-[(2S)-1-hydroxy-3-(4-hydroxyphenyl)-1-iminopropan-2-yl]-27-(2-hydroxy-2-iminoethyl)-30-(1H-indol-3-ylmethyl)-24-methyl-12,32-dioxo-15,16,34-trithia-2,5,11,19,22,25,28,31,37-nonazatricyclo[29.4.4.07,11]nonatriaconta-2,5,19,22,25,28,36-heptaene-18-carboximidic acid
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| Structure |
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| Formula |
C76H94N18O15S3
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| Molecular Weight |
1595.9
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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]2CCCN2C(=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/C76H94N18O15S3/c1-42-66(100)87-55(32-43-12-4-2-5-13-43)69(103)91-59(72(106)86-54(65(79)99)31-46-22-26-50(96)27-23-46)39-111-112-40-60(92-67(101)52(77)30-45-20-24-49(95)25-21-45)75(109)93-29-11-19-61(93)73(107)88-56(33-44-14-6-3-7-15-44)70(104)90-58-38-110-41-64(98)94(37-48(85-71(58)105)16-10-28-82-76(80)81)62(34-47-36-83-53-18-9-8-17-51(47)53)74(108)89-57(35-63(78)97)68(102)84-42/h2-9,12-15,17-18,20-27,36,42,48,52,54-62,83,95-96H,10-11,16,19,28-35,37-41,77H2,1H3,(H2,78,97)(H2,79,99)(H,84,102)(H,85,105)(H,86,106)(H,87,100)(H,88,107)(H,89,108)(H,90,104)(H,91,103)(H,92,101)(H4,80,81,82)/t42-,48-,52-,54-,55-,56+,57-,58+,59-,60-,61-,62-/m0/s1
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| InChIKey |
PRYYHHFRVDNBGC-HOFFULRPSA-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