General Information of the Compound
| Compound ID |
CP0380588
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| Compound Name |
5,6-di(cycloheptyl)-4-[4-(2-phenylethyl)piperazin-1-yl]pyrrolo[3,2-d]pyrimidine-7-carbonitrile
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| Structure |
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| Formula |
C33H44N6
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| Molecular Weight |
524.757
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| Canonical SMILES |
N#Cc1c(C2CCCCCC2)n(C2CCCCCC2)c2c(ncnc12)N1CCN(CCc2ccccc2)CC1
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| InChI |
InChI=1S/C33H44N6/c34-24-29-30-32(39(28-16-10-3-4-11-17-28)31(29)27-14-8-1-2-9-15-27)33(36-25-35-30)38-22-20-37(21-23-38)19-18-26-12-6-5-7-13-26/h5-7,12-13,25,27-28H,1-4,8-11,14-23H2
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| InChIKey |
KXDXDKJDPBMWPL-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: PT02718, Broad substrate specificity ATP-binding cassette transporter ABCG2
Protein ID: PT02516, Multidrug resistance-associated protein 1
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000348 | H69AR | Homo sapiens (Human) | 1 |
| 1 |
GI50 = 79800 nM
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TI
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