General Information of the Compound
| Compound ID |
CP0405582
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| Compound Name |
(2S)-2-[[(2S,3S)-2-[[(3R,6S,12S,15S)-15-amino-12-(4-aminobutyl)-28-hydroxy-5,11,14-trioxo-4,10,13,20-tetrazatricyclo[25.3.1.06,10]hentriaconta-1(31),24,27,29-tetraene-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
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| Structure |
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| Formula |
C44H72N8O8
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| Molecular Weight |
841.108
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(CC=CCCCNCCCC[C@H](N)C(=O)N[C@@H](CCCCN)C(=O)N3CCC[C@H]3C(=O)N1)c2)C(=O)N[C@@H](CC(C)C)C(O)=O
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| InChI |
InChI=1S/C44H72N8O8/c1-5-29(4)38(42(57)50-35(44(59)60)25-28(2)3)51-40(55)34-27-30-19-20-37(53)31(26-30)15-8-6-7-12-22-47-23-13-10-16-32(46)39(54)48-33(17-9-11-21-45)43(58)52-24-14-18-36(52)41(56)49-34/h6,8,19-20,26,28-29,32-36,38,47,53H,5,7,9-18,21-25,27,45-46H2,1-4H3,(H,48,54)(H,49,56)(H,50,57)(H,51,55)(H,59,60)/t29-,32-,33-,34+,35-,36-,38-/m0/s1
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| InChIKey |
PQGTYTDFCQZYJB-WZVSLAMBSA-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: PT02429, Neurotensin receptor type 1