General Information of the Compound
| Compound ID |
CP0418267
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| Compound Name |
US9273043, A155(a)
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| Synonyms |
PMID25666693-Compound-100
PMID25666693-Compound-98
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| Structure |
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| Formula |
C20H21F2N5O3S
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| Molecular Weight |
449.483
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| Canonical SMILES |
C[C@H]1CN(CCN1C(=O)Nc1nc2cc(F)ccc2s1)c1ncc(cc1F)[C@H](O)CO
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| InChI |
InChI=1S/C20H21F2N5O3S/c1-11-9-26(18-14(22)6-12(8-23-18)16(29)10-28)4-5-27(11)20(30)25-19-24-15-7-13(21)2-3-17(15)31-19/h2-3,6-8,11,16,28-29H,4-5,9-10H2,1H3,(H,24,25,30)/t11-,16+/m0/s1
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| InChIKey |
GVENNMJXQHKHOV-MEDUHNTESA-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
Drug 1 ( PMID25666693-Compound-98 )
| Drug Name | PMID25666693-Compound-98 | ||
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| Company | PURDUE PHARMA LP [USSHIONOGI & CO [JPTAFESSE LAYKEA [USANDO SHIGERU [JPKUROSE NORIYUKI [JP] | ||
| Indication | |||
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Drug 2 ( PMID25666693-Compound-100 )
| Drug Name | PMID25666693-Compound-100 | ||
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| Company | PURDUE PHARMA LP [USSHIONOGI & CO [JPTAFESSE LAYKEA [USANDO SHIGERU [JPKUROSE NORIYUKI [JP] | ||
| Indication | |||
| Target(s) | |||