General Information of the Compound
| Compound ID |
CP0382396
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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)-12,33-bis[(1R)-1-hydroxyethyl]-9,36-bis[(4-hydroxyphenyl)methyl]-18-methyl-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 |
C76H96N16O17
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| Molecular Weight |
1505.699
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| Canonical SMILES |
C[C@@H](O)[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](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)[C@@H](C)O
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| InChI |
InChI=1S/C76H96N16O17/c1-42-64(98)83-55(38-47-20-11-6-12-21-47)69(103)90-63(44(3)94)73(107)88-58(40-49-27-31-51(96)32-28-49)74(108)92-35-15-24-60(92)75(109)91-34-14-23-59(91)71(105)87-56(39-48-25-29-50(95)30-26-48)70(104)89-62(43(2)93)72(106)82-52(22-13-33-80-76(78)79)65(99)84-53(36-45-16-7-4-8-17-45)67(101)85-54(37-46-18-9-5-10-19-46)68(102)86-57(41-61(77)97)66(100)81-42/h4-12,16-21,25-32,42-44,52-60,62-63,93-96H,13-15,22-24,33-41H2,1-3H3,(H2,77,97)(H,81,100)(H,82,106)(H,83,98)(H,84,99)(H,85,101)(H,86,102)(H,87,105)(H,88,107)(H,89,104)(H,90,103)(H4,78,79,80)/t42-,43+,44+,52-,53-,54-,55-,56-,57-,58-,59-,60+,62-,63-/m0/s1
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| InChIKey |
CMUIIIJAMAXXJO-IMSVJTHKSA-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