General Information of the Compound
| Compound ID |
CP0405430
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| Compound Name |
(2S)-2-[[(2S,3S)-2-[[(3R,6S,12S,15S)-15-amino-12-(4-aminobutyl)-26-hydroxy-15-methyl-5,11,14-trioxo-4,10,13-triazatricyclo[23.3.1.06,10]nonacosa-1(29),22,25,27-tetraene-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
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| Structure |
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| Formula |
C44H71N7O8
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| Molecular Weight |
826.093
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(CC=CCCCCCC[C@](C)(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/C44H71N7O8/c1-6-29(4)37(40(55)48-34(42(57)58)25-28(2)3)50-38(53)33-27-30-20-21-36(52)31(26-30)17-12-10-8-7-9-11-14-22-44(5,46)43(59)49-32(18-13-15-23-45)41(56)51-24-16-19-35(51)39(54)47-33/h10,12,20-21,26,28-29,32-35,37,52H,6-9,11,13-19,22-25,27,45-46H2,1-5H3,(H,47,54)(H,48,55)(H,49,59)(H,50,53)(H,57,58)/t29-,32-,33+,34-,35-,37-,44-/m0/s1
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| InChIKey |
FCGIKWSCRARHTA-JKRYBRSWSA-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