General Information of the Compound
| Compound ID |
CP0563616
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| Compound Name |
3-[4-(3-aminopropylcarbamoyl)thiophen-2-yl]-5-[4-[4-(trifluoromethyl)phenyl]triazol-1-yl]benzoic acid
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| Structure |
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| Formula |
C24H20F3N5O3S
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| Molecular Weight |
515.517
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| Canonical SMILES |
NCCCNC(=O)c1csc(c1)-c1cc(cc(c1)-n1cc(nn1)-c1ccc(cc1)C(F)(F)F)C(O)=O
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| InChI |
InChI=1S/C24H20F3N5O3S/c25-24(26,27)18-4-2-14(3-5-18)20-12-32(31-30-20)19-9-15(8-16(10-19)23(34)35)21-11-17(13-36-21)22(33)29-7-1-6-28/h2-5,8-13H,1,6-7,28H2,(H,29,33)(H,34,35)
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| InChIKey |
PKDVRTCANDIDOQ-UHFFFAOYSA-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