General Information of the Compound
| Compound ID |
CP0717245
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| Compound Name |
N-((3S,4S)-4-Benzylpyrrolidin-3-ylmethyl)-N-isopropyl-4-methoxy-3-(3-methoxypropoxy)benzamide Hydrochloride Salt
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| Structure |
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| Formula |
C27H39ClN2O4
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| Molecular Weight |
491.072
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| Canonical SMILES |
COCCCOc1cc(C(=O)N(C[C@@H]2CNC[C@H]2Cc2ccccc2)C(C)C)ccc1OC.Cl
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| InChI |
InChI=1S/C27H38N2O4.ClH/c1-20(2)29(19-24-18-28-17-23(24)15-21-9-6-5-7-10-21)27(30)22-11-12-25(32-4)26(16-22)33-14-8-13-31-3;/h5-7,9-12,16,20,23-24,28H,8,13-15,17-19H2,1-4H3;1H/t23-,24+;/m1./s1
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| InChIKey |
DGPDTKNMPXWENB-ITNPDYSASA-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: PT01020, Beta-secretase 1
Protein ID: PT01134, Beta-secretase 2
Protein ID: PT01625, Cathepsin D
Protein ID: PT00853, Renin