General Information of the Compound
| Compound ID |
CP0041632
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| Compound Name |
ITRAZOLE
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| Structure |
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| Formula |
C35H38Cl2N8O4
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| Molecular Weight |
705.647
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| Canonical SMILES |
CCC(C)n1ncn(-c2ccc(cc2)N2CCN(CC2)c2ccc(OCC3COC(Cn4cncn4)(O3)c3ccc(Cl)cc3Cl)cc2)c1=O
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| InChI |
InChI=1S/C35H38Cl2N8O4/c1-3-25(2)45-34(46)44(24-40-45)29-7-5-27(6-8-29)41-14-16-42(17-15-41)28-9-11-30(12-10-28)47-19-31-20-48-35(49-31,21-43-23-38-22-39-43)32-13-4-26(36)18-33(32)37/h4-13,18,22-25,31H,3,14-17,19-21H2,1-2H3
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| InChIKey |
VHVPQPYKVGDNFY-UHFFFAOYSA-N
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| CAS |
84625-61-6
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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: PT01685, ATP-dependent translocase ABCB1
Protein ID: PT06079, ATP-dependent translocase ABCB1
Protein ID: PT01546, ATP-dependent translocase ABCB1
Protein ID: PT04542, Bile salt export pump
Protein ID: PT00986, Cytochrome P450 3A4
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT00897, Potassium voltage-gated channel subfamily H member 2