General Information of the Compound
| Compound ID |
CP0387211
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| Compound Name |
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-1-[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-3-(4-hydroxyphenyl)-2-[(2-piperazin-1-ylacetyl)amino]propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]pentanoyl]pyrrolidine-2-carbonyl]amino]pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C64H90N18O11
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| Molecular Weight |
1287.539
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccc2ccccc2c1)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/C64H90N18O11/c1-38(2)31-48(78-60(91)51(35-41-18-21-42-13-6-7-14-43(42)32-41)80-58(89)49(34-40-19-22-44(83)23-20-40)74-54(85)37-81-29-26-71-27-30-81)57(88)79-50(33-39-11-4-3-5-12-39)59(90)76-46(16-9-25-73-64(69)70)62(93)82-28-10-17-52(82)61(92)75-45(15-8-24-72-63(67)68)56(87)77-47(55(66)86)36-53(65)84/h3-7,11-14,18-23,32,38,45-52,71,83H,8-10,15-17,24-31,33-37H2,1-2H3,(H2,65,84)(H2,66,86)(H,74,85)(H,75,92)(H,76,90)(H,77,87)(H,78,91)(H,79,88)(H,80,89)(H4,67,68,72)(H4,69,70,73)/t45-,46-,47-,48-,49-,50-,51-,52-/m0/s1
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| InChIKey |
MCAFPCRPYYXZQK-XKIFMCPMSA-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: PT06431, Neuromedin-U receptor 2
Protein ID: PT04426, Neuromedin-U receptor 2