General Information of the Compound
| Compound ID |
CP0474322
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| Compound Name |
(2S)-2-[[(2S)-5-(diaminomethylideneamino)-2-[[(2S)-2-[[(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]-methylamino]propanoyl]amino]pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C63H90N18O11
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| Molecular Weight |
1275.528
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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)N(C)[C@@H](C)C(=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/C63H90N18O11/c1-37(2)30-48(77-60(91)51(34-41-18-21-42-14-8-9-15-43(42)31-41)79-58(89)49(33-40-19-22-44(82)23-20-40)73-53(84)36-81-28-26-70-27-29-81)57(88)78-50(32-39-12-6-5-7-13-39)59(90)75-46(17-11-25-72-63(68)69)61(92)80(4)38(3)55(86)74-45(16-10-24-71-62(66)67)56(87)76-47(54(65)85)35-52(64)83/h5-9,12-15,18-23,31,37-38,45-51,70,82H,10-11,16-17,24-30,32-36H2,1-4H3,(H2,64,83)(H2,65,85)(H,73,84)(H,74,86)(H,75,90)(H,76,87)(H,77,91)(H,78,88)(H,79,89)(H4,66,67,71)(H4,68,69,72)/t38-,45-,46-,47-,48-,49-,50-,51-/m0/s1
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| InChIKey |
FAKBMFDMEOVEBF-QRKBBRQHSA-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: PT06406, Neuromedin-U receptor 1
Protein ID: PT02993, Neuromedin-U receptor 1
Protein ID: PT06431, Neuromedin-U receptor 2
Protein ID: PT04426, Neuromedin-U receptor 2