General Information of the Compound
| Compound ID |
CP0485143
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| Compound Name |
6-propan-2-yl-4-[4-[5-(trifluoromethyl)-1,3,4-thiadiazol-2-yl]-1,4-diazepan-1-yl]quinoline-3-carbonitrile
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| Structure |
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| Formula |
C21H21F3N6S
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| Molecular Weight |
446.502
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| Canonical SMILES |
CC(C)c1ccc2ncc(C#N)c(N3CCCN(CC3)c3nnc(s3)C(F)(F)F)c2c1
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| InChI |
InChI=1S/C21H21F3N6S/c1-13(2)14-4-5-17-16(10-14)18(15(11-25)12-26-17)29-6-3-7-30(9-8-29)20-28-27-19(31-20)21(22,23)24/h4-5,10,12-13H,3,6-9H2,1-2H3
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| InChIKey |
LQNAYPDQZDOUEJ-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
Protein ID: PT02516, Multidrug resistance-associated protein 1