General Information of the Compound
| Compound ID |
CP0391453
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| Compound Name |
benzyl 4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]ethyl]piperazine-1-carboxylate
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| Structure |
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| Formula |
C22H24N4O3S
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| Molecular Weight |
424.526
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| Canonical SMILES |
O=C(OCc1ccccc1)N1CCN(CCSc2nc3ccccc3c(=O)[nH]2)CC1
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| InChI |
InChI=1S/C22H24N4O3S/c27-20-18-8-4-5-9-19(18)23-21(24-20)30-15-14-25-10-12-26(13-11-25)22(28)29-16-17-6-2-1-3-7-17/h1-9H,10-16H2,(H,23,24,27)
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| InChIKey |
XMNISQQDQQVTBJ-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: PT00839, Poly [ADP-ribose] polymerase 1
Protein ID: PT01328, Poly [ADP-ribose] polymerase 2