General Information of the Compound
| Compound ID |
CP0387302
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-2-acetamido-6-aminohexanoyl]amino]-3-(4-hydroxyphenyl)propanoyl]amino]-3-naphthalen-2-ylpropanoyl]amino]-4-methylpentanoyl]amino]-3-phenylpropanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-5-(diaminomethylideneamino)pentanoyl]amino]butanediamide
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| Structure |
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| Formula |
C66H94N18O12
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| Molecular Weight |
1331.592
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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)[C@H](CCCCN)NC(C)=O)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/C66H94N18O12/c1-38(2)32-50(80-62(94)53(36-42-22-25-43-16-7-8-17-44(43)33-42)83-61(93)52(35-41-23-26-45(86)27-24-41)81-57(89)46(76-39(3)85)18-9-10-28-67)59(91)82-51(34-40-14-5-4-6-15-40)60(92)78-48(20-12-30-75-66(72)73)64(96)84-31-13-21-54(84)63(95)77-47(19-11-29-74-65(70)71)58(90)79-49(56(69)88)37-55(68)87/h4-8,14-17,22-27,33,38,46-54,86H,9-13,18-21,28-32,34-37,67H2,1-3H3,(H2,68,87)(H2,69,88)(H,76,85)(H,77,95)(H,78,92)(H,79,90)(H,80,94)(H,81,89)(H,82,91)(H,83,93)(H4,70,71,74)(H4,72,73,75)/t46-,47-,48-,49-,50-,51-,52-,53-,54-/m0/s1
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| InChIKey |
OKRPACVWROOJJX-AIZAZPTRSA-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