General Information of the Compound
| Compound ID |
CP0411270
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| Compound Name |
(2S)-2-[[(2S,3S)-2-[[(3R,6S,12S,15S)-15-amino-12-(4-aminobutyl)-24-hydroxy-5,11,14-trioxo-4,10,13,18-tetrazatricyclo[21.3.1.06,10]heptacosa-1(27),20,23,25-tetraene-3-carbonyl]amino]-3-methylpentanoyl]amino]-4-methylpentanoic acid
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| Structure |
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| Formula |
C40H64N8O8
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| Molecular Weight |
785
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| Canonical SMILES |
CC[C@H](C)[C@H](NC(=O)[C@H]1Cc2ccc(O)c(CC=CCNCC[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/C40H64N8O8/c1-5-25(4)34(38(53)46-31(40(55)56)21-24(2)3)47-36(51)30-23-26-14-15-33(49)27(22-26)11-7-9-18-43-19-16-28(42)35(50)44-29(12-6-8-17-41)39(54)48-20-10-13-32(48)37(52)45-30/h7,9,14-15,22,24-25,28-32,34,43,49H,5-6,8,10-13,16-21,23,41-42H2,1-4H3,(H,44,50)(H,45,52)(H,46,53)(H,47,51)(H,55,56)/t25-,28-,29-,30+,31-,32-,34-/m0/s1
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| InChIKey |
FDOGELGBCYXXNJ-ZVOIZXPYSA-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