General Information of the Compound
| Compound ID |
CP0431739
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-3-(4-hydroxyphenyl)propanoyl]amino]-3-phenylpropanoyl]amino]-4-methylpentanoyl]amino]-3-naphthalen-1-ylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C60H82N16O11
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| Molecular Weight |
1203.417
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@H](Cc1ccccc1)NC(=O)[C@H](Cc1ccc(O)cc1)NC(C)=O)C(=O)N[C@@H](Cc1cccc2ccccc12)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/C60H82N16O11/c1-34(2)29-45(73-55(84)47(30-36-13-5-4-6-14-36)74-54(83)46(69-35(3)77)31-37-22-24-40(78)25-23-37)53(82)75-48(32-39-17-9-16-38-15-7-8-18-41(38)39)56(85)71-43(20-11-27-68-60(65)66)58(87)76-28-12-21-49(76)57(86)70-42(19-10-26-67-59(63)64)52(81)72-44(51(62)80)33-50(61)79/h4-9,13-18,22-25,34,42-49,78H,10-12,19-21,26-33H2,1-3H3,(H2,61,79)(H2,62,80)(H,69,77)(H,70,86)(H,71,85)(H,72,81)(H,73,84)(H,74,83)(H,75,82)(H4,63,64,67)(H4,65,66,68)/t42-,43-,44-,45-,46-,47-,48-,49-/m0/s1
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| InChIKey |
HYMRFSFEPZGASK-XJIZABAQSA-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: PT04426, Neuromedin-U receptor 2