General Information of the Compound
| Compound ID |
CP0076478
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| Compound Name |
1'-[2-[4-[2-[(4-oxo-3H-quinazolin-2-yl)sulfanyl]ethyl]piperazin-1-yl]acetyl]spiro[3H-chromene-2,4'-piperidine]-4-one
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| Structure |
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| Formula |
C29H33N5O4S
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| Molecular Weight |
547.681
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| Canonical SMILES |
O=C(CN1CCN(CCSc2nc3ccccc3c(=O)[nH]2)CC1)N1CCC2(CC1)CC(=O)c1ccccc1O2
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| InChI |
InChI=1S/C29H33N5O4S/c35-24-19-29(38-25-8-4-2-6-22(24)25)9-11-34(12-10-29)26(36)20-33-15-13-32(14-16-33)17-18-39-28-30-23-7-3-1-5-21(23)27(37)31-28/h1-8H,9-20H2,(H,30,31,37)
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| InChIKey |
HKKWGEHTJZYRCM-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