General Information of the Compound
| Compound ID |
CP0319455
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| Compound Name |
4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]piperidin-1-yl]benzoic acid;dihydrochloride
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| Structure |
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| Formula |
C24H28Cl2N2O2
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| Molecular Weight |
447.406
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| Canonical SMILES |
Cl.Cl.C[C@@H](N[C@H]1CCCN(C1)c1ccc(cc1)C(O)=O)c1cccc2ccccc12
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| InChI |
InChI=1S/C24H26N2O2.2ClH/c1-17(22-10-4-7-18-6-2-3-9-23(18)22)25-20-8-5-15-26(16-20)21-13-11-19(12-14-21)24(27)28;;/h2-4,6-7,9-14,17,20,25H,5,8,15-16H2,1H3,(H,27,28);2*1H/t17-,20+;;/m1../s1
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| InChIKey |
QBQBXEMKPWRLDT-KJHBKDRRSA-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