General Information of the Compound
| Compound ID |
CP0476569
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| Compound Name |
4-[(2Z)-2-[(2E,4E)-5-[1-[6-[2-[2-[2-[[N'-[(4S)-4-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-[(2S)-2-[[(2S)-1-[[(2S,3S)-1-[[(1S)-1-carboxy-3-methylbutyl]amino]-3-methyl-1-oxopentan-2-yl]amino]-3-(4-hydroxyphenyl)-1-oxopropan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethylindol-1-ium-2-yl]penta-2,4-dienylidene]-3,3-dimethylindol-1-yl]butane-1-sulfonate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C86H123F9N16O21S
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| Molecular Weight |
1920.07
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| Canonical SMILES |
OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.OC(=O)C(F)(F)F.CC[C@H](C)[C@H](NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(=N)NC(=O)NCCOCCOCCNC(=O)CCCCCN1\C(=C\C=C\C=C\C2=[N+](CCCCS([O-])(=O)=O)c3ccccc3C2(C)C)C(C)(C)c2ccccc12)NC(=O)[C@@H](N)CCCNC(N)=N)C(=O)N[C@@H](CC(C)C)C(O)=O
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| InChI |
InChI=1S/C80H120N16O15S.3C2HF3O2/c1-9-54(4)69(73(102)91-62(75(104)105)51-53(2)3)92-71(100)61(52-55-35-37-56(97)38-36-55)90-72(101)65-31-24-45-96(65)74(103)60(89-70(99)59(81)27-22-39-86-76(82)83)28-23-40-87-77(84)93-78(106)88-42-47-111-49-48-110-46-41-85-68(98)34-14-11-19-43-94-63-29-17-15-25-57(63)79(5,6)66(94)32-12-10-13-33-67-80(7,8)58-26-16-18-30-64(58)95(67)44-20-21-50-112(107,108)109;3*3-2(4,5)1(6)7/h10,12-13,15-18,25-26,29-30,32-33,35-38,53-54,59-62,65,69H,9,11,14,19-24,27-28,31,34,39-52,81H2,1-8H3,(H15-,82,83,84,85,86,87,88,89,90,91,92,93,97,98,99,100,101,102,104,105,106,107,108,109);3*(H,6,7)/t54-,59-,60-,61-,62-,65-,69-;;;/m0.../s1
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| InChIKey |
VEYQKVJGRUEHGY-YIWAXAKFSA-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
Protein ID: PT02626, Neurotensin receptor type 2