General Information of the Compound
| Compound ID |
CP0780317
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| Compound Name |
(S)-4-(N-(1-(4-Amidiniobenzylamino)-3-benzyloxy-1-oxopropan-2-yl)sulfamoyl)benzamidinium bis(trifluoroacetate)
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| Structure |
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| Formula |
C29H30F6N6O8S
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| Molecular Weight |
736.648
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| Canonical SMILES |
N=C(N)c1ccc(CNC(=O)[C@H](COCc2ccccc2)NS(=O)(=O)c2ccc(C(=N)N)cc2)cc1.O=C(O)C(F)(F)F.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C25H28N6O4S.2C2HF3O2/c26-23(27)19-8-6-17(7-9-19)14-30-25(32)22(16-35-15-18-4-2-1-3-5-18)31-36(33,34)21-12-10-20(11-13-21)24(28)29;2*3-2(4,5)1(6)7/h1-13,22,31H,14-16H2,(H3,26,27)(H3,28,29)(H,30,32);2*(H,6,7)/t22-;;/m0../s1
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| InChIKey |
NYTPDUFVZGTBHI-IKXQUJFKSA-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