General Information of the Compound
| Compound ID |
CP0908213
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| Compound Name |
US9447148, 9.13
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| Structure |
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| Formula |
C52H65N15O9
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| Molecular Weight |
1044.188
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| Canonical SMILES |
CC(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@H]1CCC(=O)NCC[C@@H](C(=O)N[C@@H](Cc2c[nH]c3ccccc23)C(N)=O)NC(=O)[C@H](CCCNC(=N)N)NC(=O)[C@@H](Cc2ccccc2)NC(=O)[C@H](Cc2c[nH]cn2)NC1=O
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| InChI |
InChI=1S/C52H65N15O9/c1-30(68)61-41(23-31-11-4-2-5-12-31)49(74)63-38-18-19-44(69)57-22-20-39(48(73)65-40(45(53)70)25-33-27-59-36-16-9-8-15-35(33)36)64-46(71)37(17-10-21-58-52(54)55)62-50(75)42(24-32-13-6-3-7-14-32)66-51(76)43(67-47(38)72)26-34-28-56-29-60-34/h2-9,11-16,27-29,37-43,59H,10,17-26H2,1H3,(H2,53,70)(H,56,60)(H,57,69)(H,61,68)(H,62,75)(H,63,74)(H,64,71)(H,65,73)(H,66,76)(H,67,72)(H4,54,55,58)/t37-,38-,39-,40-,41-,42+,43-/m0/s1
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| InChIKey |
AXBBCWVVFWOKFH-OKXJKXJKSA-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: PT00914, Melanocortin receptor 4
Protein ID: PT00911, Melanocyte-stimulating hormone receptor