General Information of the Compound
| Compound ID |
CP0389220
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| Compound Name |
2-[[4-[(3S)-3-[[(1R)-1-naphthalen-1-ylethyl]amino]pyrrolidin-1-yl]benzoyl]amino]ethanesulfonic acid
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| Structure |
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| Formula |
C25H29N3O4S
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| Molecular Weight |
467.591
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| Canonical SMILES |
C[C@@H](N[C@H]1CCN(C1)c1ccc(cc1)C(=O)NCCS(O)(=O)=O)c1cccc2ccccc12
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| InChI |
InChI=1S/C25H29N3O4S/c1-18(23-8-4-6-19-5-2-3-7-24(19)23)27-21-13-15-28(17-21)22-11-9-20(10-12-22)25(29)26-14-16-33(30,31)32/h2-12,18,21,27H,13-17H2,1H3,(H,26,29)(H,30,31,32)/t18-,21+/m1/s1
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| InChIKey |
ATKRVTITMZGBBL-NQIIRXRSSA-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