General Information of the Compound
| Compound ID |
CP0382353
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| Compound Name |
2-[(3R,9S,12S,15S,18S,21S,24S,27S,30S,33S,36S,39S)-15,24,27-tribenzyl-30-(3-carbamimidamidopropyl)-9,36-bis[(4-hydroxyphenyl)methyl]-12,18,33-trimethyl-2,8,11,14,17,20,23,26,29,32,35,38-dodecaoxo-1,7,10,13,16,19,22,25,28,31,34,37-dodecazatricyclo[37.3.0.03,7]dotetracontan-21-yl]acetamide
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| Structure |
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| Formula |
C74H92N16O15
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| Molecular Weight |
1445.647
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| Canonical SMILES |
C[C@@H]1NC(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@@H]2CCCN2C(=O)[C@H]2CCCN2C(=O)[C@H](Cc2ccc(O)cc2)NC(=O)[C@H](C)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](C)NC(=O)[C@H](CC(N)=O)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](Cc2ccccc2)NC(=O)[C@H](CCCNC(N)=N)NC1=O
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| InChI |
InChI=1S/C74H92N16O15/c1-42-62(94)82-52(22-13-33-78-74(76)77)65(97)84-55(37-46-18-9-5-10-19-46)69(101)85-56(38-47-20-11-6-12-21-47)70(102)86-57(41-61(75)93)68(100)81-43(2)63(95)83-53(36-45-16-7-4-8-17-45)66(98)80-44(3)64(96)88-58(40-49-27-31-51(92)32-28-49)72(104)90-35-15-24-60(90)73(105)89-34-14-23-59(89)71(103)87-54(67(99)79-42)39-48-25-29-50(91)30-26-48/h4-12,16-21,25-32,42-44,52-60,91-92H,13-15,22-24,33-41H2,1-3H3,(H2,75,93)(H,79,99)(H,80,98)(H,81,100)(H,82,94)(H,83,95)(H,84,97)(H,85,101)(H,86,102)(H,87,103)(H,88,96)(H4,76,77,78)/t42-,43-,44-,52-,53-,54-,55-,56-,57-,58-,59-,60+/m0/s1
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| InChIKey |
XYIDQVLTFQUKGG-NKWBYMEMSA-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: PT01440, Melanocyte-stimulating hormone receptor