General Information of the Compound
| Compound ID |
CP0543972
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| Compound Name |
4-[(1S)-1-[[3-[(3,4-dimethoxyphenyl)methyl]-5-phenyltriazole-4-carbonyl]amino]ethyl]benzoic acid
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| Structure |
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| Formula |
C27H26N4O5
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| Molecular Weight |
486.528
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| Canonical SMILES |
COc1ccc(Cn2nnc(c2C(=O)N[C@@H](C)c2ccc(cc2)C(O)=O)-c2ccccc2)cc1OC
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| InChI |
InChI=1S/C27H26N4O5/c1-17(19-10-12-21(13-11-19)27(33)34)28-26(32)25-24(20-7-5-4-6-8-20)29-30-31(25)16-18-9-14-22(35-2)23(15-18)36-3/h4-15,17H,16H2,1-3H3,(H,28,32)(H,33,34)/t17-/m0/s1
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| InChIKey |
HYXBSVAFMGFITP-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