General Information of the Compound
| Compound ID |
CP0421173
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| Compound Name |
3-{2-[4-((R)-3-(4-Chloro-phenyl)-2-{[(R)-oxo-(1,2,3,4-tetrahydro-isoquinolin-3-yl)-methyl]-amino}-propionyl)-piperazin-1-yl]-benzylamino}-propionic acid
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| Structure |
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| Formula |
C33H38ClN5O4
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| Molecular Weight |
604.151
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| Canonical SMILES |
OC(=O)CCNCc1ccccc1N1CCN(CC1)C(=O)[C@@H](Cc1ccc(Cl)cc1)NC(=O)[C@H]1Cc2ccccc2CN1
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| InChI |
InChI=1S/C33H38ClN5O4/c34-27-11-9-23(10-12-27)19-29(37-32(42)28-20-24-5-1-2-6-25(24)22-36-28)33(43)39-17-15-38(16-18-39)30-8-4-3-7-26(30)21-35-14-13-31(40)41/h1-12,28-29,35-36H,13-22H2,(H,37,42)(H,40,41)/t28-,29-/m1/s1
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| InChIKey |
QHORZWWWRAJLGS-FQLXRVMXSA-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