General Information of the Compound
| Compound ID |
CP0394544
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-(3-aminopropanoylamino)-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-pyridin-4-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C60H84N18O11
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| Molecular Weight |
1233.447
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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)CCN)C(=O)N[C@@H](Cc1ccncc1)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/C60H84N18O11/c1-34(2)28-44(75-56(87)47(32-37-13-16-38-8-3-4-9-39(38)29-37)77-54(85)45(71-50(81)19-22-61)30-35-14-17-40(79)18-15-35)53(84)76-46(31-36-20-25-68-26-21-36)55(86)73-42(11-6-24-70-60(66)67)58(89)78-27-7-12-48(78)57(88)72-41(10-5-23-69-59(64)65)52(83)74-43(51(63)82)33-49(62)80/h3-4,8-9,13-18,20-21,25-26,29,34,41-48,79H,5-7,10-12,19,22-24,27-28,30-33,61H2,1-2H3,(H2,62,80)(H2,63,82)(H,71,81)(H,72,88)(H,73,86)(H,74,83)(H,75,87)(H,76,84)(H,77,85)(H4,64,65,69)(H4,66,67,70)/t41-,42-,43-,44-,45-,46-,47-,48-/m0/s1
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| InChIKey |
BOGGXPDTHSDHMW-VTWSTLNFSA-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