General Information of the Compound
| Compound ID |
CP0387210
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| Compound Name |
(4S)-5-[[(2S)-1-[[(2S)-1-[[(2S)-1-[(2S)-2-[[(2S)-1-[[(2S)-1,4-diamino-1,4-dioxobutan-2-yl]amino]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]carbamoyl]pyrrolidin-1-yl]-5-(diaminomethylideneamino)-1-oxopentan-2-yl]amino]-1-oxo-3-phenylpropan-2-yl]amino]-4-methyl-1-oxopentan-2-yl]amino]-4-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-5-oxopentanoic acid
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| Structure |
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| Formula |
C56H86N18O13
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| Molecular Weight |
1219.417
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](CCC(O)=O)NC(=O)[C@H](Cc1ccc(O)cc1)NC(=O)CN1CCNCC1)C(=O)N[C@@H](Cc1ccccc1)C(=O)N[C@@H](CCCNC(N)=N)C(=O)N1CCC[C@H]1C(=O)N[C@@H](CCCNC(N)=N)C(=O)N[C@@H](CC(N)=O)C(N)=O
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| InChI |
InChI=1S/C56H86N18O13/c1-32(2)27-40(71-49(82)37(18-19-46(78)79)67-51(84)41(29-34-14-16-35(75)17-15-34)66-45(77)31-73-25-22-63-23-26-73)50(83)72-42(28-33-9-4-3-5-10-33)52(85)69-38(12-7-21-65-56(61)62)54(87)74-24-8-13-43(74)53(86)68-36(11-6-20-64-55(59)60)48(81)70-39(47(58)80)30-44(57)76/h3-5,9-10,14-17,32,36-43,63,75H,6-8,11-13,18-31H2,1-2H3,(H2,57,76)(H2,58,80)(H,66,77)(H,67,84)(H,68,86)(H,69,85)(H,70,81)(H,71,82)(H,72,83)(H,78,79)(H4,59,60,64)(H4,61,62,65)/t36-,37-,38-,39-,40-,41-,42-,43-/m0/s1
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| InChIKey |
MEKJTABNPYXUNE-AQJXLSMYSA-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: PT02993, Neuromedin-U receptor 1
Protein ID: PT06406, Neuromedin-U receptor 1
Protein ID: PT04426, Neuromedin-U receptor 2
Protein ID: PT06431, Neuromedin-U receptor 2