General Information of the Compound
| Compound ID |
CP0444541
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| Compound Name |
4-[2-[(1E,3E,5E)-5-[1-[6-[2-[2-[2-[[N'-[(4S)-4-amino-5-[[(2S)-1-[(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-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-5-oxopentyl]carbamimidoyl]carbamoylamino]ethoxy]ethoxy]ethylamino]-6-oxohexyl]-3,3-dimethyl-5-sulfoindol-2-ylidene]penta-1,3-dienyl]-3,3-dimethylindol-1-ium-1-yl]butane-1-sulfonate;2,2,2-trifluoroacetic acid
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| Structure |
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| Formula |
C84H122F6N16O22S2
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| Molecular Weight |
1886.112
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| Canonical SMILES |
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)=N)NC(=O)[C@@H](N)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)c2cc(ccc12)S(O)(=O)=O)C(=O)N[C@@H](CC(C)C)C(O)=O
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| InChI |
InChI=1S/C80H120N16O18S2.2C2HF3O2/c1-9-53(4)69(73(102)91-62(75(104)105)49-52(2)3)92-71(100)61(50-54-31-33-55(97)34-32-54)90-72(101)65-27-22-43-96(65)74(103)60(25-21-37-86-76(82)83)89-70(99)59(81)24-20-38-87-77(84)93-78(106)88-40-45-114-47-46-113-44-39-85-68(98)30-14-11-17-41-95-64-36-35-56(116(110,111)112)51-58(64)80(7,8)67(95)29-13-10-12-28-66-79(5,6)57-23-15-16-26-63(57)94(66)42-18-19-48-115(107,108)109;2*3-2(4,5)1(6)7/h10,12-13,15-16,23,26,28-29,31-36,51-53,59-62,65,69H,9,11,14,17-22,24-25,27,30,37-50,81H2,1-8H3,(H16-,82,83,84,85,86,87,88,89,90,91,92,93,97,98,99,100,101,102,104,105,106,107,108,109,110,111,112);2*(H,6,7)/t53-,59-,60-,61-,62-,65-,69-;;/m0../s1
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| InChIKey |
BQDLAHRGAQPPJE-WJSZPSLZSA-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