General Information of the Compound
| Compound ID |
CP0559587
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| Compound Name |
4-[3-[[4-(3-methyl-1,2,4-thiadiazol-5-yl)-1,4-diazepan-1-yl]methyl]quinolin-2-yl]morpholine
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| Structure |
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| Formula |
C22H28N6OS
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| Molecular Weight |
424.574
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| Canonical SMILES |
Cc1nsc(n1)N1CCCN(Cc2cc3ccccc3nc2N2CCOCC2)CC1
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| InChI |
InChI=1S/C22H28N6OS/c1-17-23-22(30-25-17)28-8-4-7-26(9-10-28)16-19-15-18-5-2-3-6-20(18)24-21(19)27-11-13-29-14-12-27/h2-3,5-6,15H,4,7-14,16H2,1H3
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| InChIKey |
GARHYSIXHOTWRK-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
Protein ID: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2