General Information of the Compound
| Compound ID |
CP0380587
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| Compound Name |
4-(4-benzhydrylpiperazin-1-yl)-5,6-di(cycloheptyl)pyrrolo[3,2-d]pyrimidine-7-carbonitrile
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| Structure |
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| Formula |
C38H46N6
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| Molecular Weight |
586.828
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| Canonical SMILES |
N#Cc1c(C2CCCCCC2)n(C2CCCCCC2)c2c(ncnc12)N1CCN(CC1)C(c1ccccc1)c1ccccc1
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| InChI |
InChI=1S/C38H46N6/c39-27-33-34-37(44(32-21-13-3-4-14-22-32)36(33)31-19-7-1-2-8-20-31)38(41-28-40-34)43-25-23-42(24-26-43)35(29-15-9-5-10-16-29)30-17-11-6-12-18-30/h5-6,9-12,15-18,28,31-32,35H,1-4,7-8,13-14,19-26H2
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| InChIKey |
AAOKPBUEBIBSRX-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