General Information of the Compound
| Compound ID |
CP0418122
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| Compound Name |
US9212165, 26
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| Synonyms |
Bicarboxylic and tricarboxylic ethynyl derivative 2
PMID28067079-Compound-25
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| Structure |
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| Formula |
C21H21N3O
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| Molecular Weight |
331.419
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| Canonical SMILES |
O=C(N[C@@]12CC[C@@](C1)(CCC2)C#Cc1ccccn1)c1ccccn1
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| InChI |
InChI=1S/C21H21N3O/c25-19(18-7-2-4-15-23-18)24-21-10-5-9-20(16-21,12-13-21)11-8-17-6-1-3-14-22-17/h1-4,6-7,14-15H,5,9-10,12-13,16H2,(H,24,25)/t20-,21+/m1/s1
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| InChIKey |
ISUZZRVMDCKBEJ-RTWAWAEBSA-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
Clinical Information about the Compound