General Information of the Compound
| Compound ID |
CP0427395
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| Compound Name |
4-[(1S)-1-[[3-(cyclohexylmethyl)-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
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| Structure |
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| Formula |
C25H28N4O3
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| Molecular Weight |
432.524
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| Canonical SMILES |
C[C@H](NC(=O)c1c(nnn1CC1CCCCC1)-c1ccccc1)c1ccc(cc1)C(O)=O
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| InChI |
InChI=1S/C25H28N4O3/c1-17(19-12-14-21(15-13-19)25(31)32)26-24(30)23-22(20-10-6-3-7-11-20)27-28-29(23)16-18-8-4-2-5-9-18/h3,6-7,10-15,17-18H,2,4-5,8-9,16H2,1H3,(H,26,30)(H,31,32)/t17-/m0/s1
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| InChIKey |
SIERMKULEJGKSI-KRWDZBQOSA-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