General Information of the Compound
| Compound ID |
CP0758452
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| Compound Name |
(R)-2-(3-amino-1-phenylpropylthio)-6-methylnicotinonitrile fumarate
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| Structure |
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| Formula |
C20H21N3O4S
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| Molecular Weight |
399.472
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| Canonical SMILES |
Cc1ccc(C#N)c(S[C@H](CCN)c2ccccc2)n1.O=C(O)/C=C/C(=O)O
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| InChI |
InChI=1S/C16H17N3S.C4H4O4/c1-12-7-8-14(11-18)16(19-12)20-15(9-10-17)13-5-3-2-4-6-13;5-3(6)1-2-4(7)8/h2-8,15H,9-10,17H2,1H3;1-2H,(H,5,6)(H,7,8)/b;2-1+/t15-;/m1./s1
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| InChIKey |
GXBAVPWCNHSDRH-WMQZXYHMSA-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