General Information of the Compound
| Compound ID |
CP0534093
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| Compound Name |
(2S)-2-[[(2S)-2-[[(2S)-2-[[(2S)-1-[(2S)-2-[[(2S)-2-amino-5-(diaminomethylideneamino)pentanoyl]amino]-5-(diaminomethylideneamino)pentanoyl]pyrrolidine-2-carbonyl]amino]-3-(4-hydroxy-2,6-dimethylphenyl)propanoyl]amino]-3,3-dimethylbutanoyl]amino]-4-methylpentanoic acid
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| Formula |
C40H68N12O8
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| Molecular Weight |
845.06
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| Canonical SMILES |
CC(C)C[C@H](NC(=O)[C@@H](NC(=O)[C@H](Cc1c(C)cc(O)cc1C)NC(=O)[C@@H]1CCCN1C(=O)[C@H](CCCNC(N)=N)NC(=O)[C@@H](N)CCCNC(N)=N)C(C)(C)C)C(O)=O
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| InChI |
InChI=1S/C40H68N12O8/c1-21(2)17-29(37(59)60)50-35(57)31(40(5,6)7)51-33(55)28(20-25-22(3)18-24(53)19-23(25)4)49-34(56)30-13-10-16-52(30)36(58)27(12-9-15-47-39(44)45)48-32(54)26(41)11-8-14-46-38(42)43/h18-19,21,26-31,53H,8-17,20,41H2,1-7H3,(H,48,54)(H,49,56)(H,50,57)(H,51,55)(H,59,60)(H4,42,43,46)(H4,44,45,47)/t26-,27-,28-,29-,30-,31+/m0/s1
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| InChIKey |
YDTAQIMOGCCTEA-MWCICDNOSA-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: PT02429, Neurotensin receptor type 1
Protein ID: PT02626, Neurotensin receptor type 2