General Information of the Compound
| Compound ID |
CP0391749
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| Compound Name |
(2S)-2-[[(2S,3S)-2-[[(3R,6S,12S,15R)-15-amino-12-(4-aminobutyl)-26-hydroxy-5,11,14-trioxo-4,10,13,20-tetrazatricyclo[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 |
C42H68N8O8
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| Molecular Weight |
813.054
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(CC=CCNCCCC[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/C42H68N8O8/c1-5-27(4)36(40(55)48-33(42(57)58)23-26(2)3)49-38(53)32-25-28-17-18-35(51)29(24-28)13-7-10-20-45-21-11-8-14-30(44)37(52)46-31(15-6-9-19-43)41(56)50-22-12-16-34(50)39(54)47-32/h7,10,17-18,24,26-27,30-34,36,45,51H,5-6,8-9,11-16,19-23,25,43-44H2,1-4H3,(H,46,52)(H,47,54)(H,48,55)(H,49,53)(H,57,58)/t27-,30+,31-,32+,33-,34-,36-/m0/s1
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| InChIKey |
DVNLPYWUFMLUBP-DVNNJGNOSA-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