General Information of the Compound
| Compound ID |
CP0571093
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| Compound Name |
1-[(3S)-4-[(7S)-7-(3-hydroxynaphthalen-1-yl)-2-[(1-methylimidazol-4-yl)methoxy]-5,6,7,8-tetrahydroquinazolin-4-yl]-3-methylpiperazin-1-yl]prop-2-en-1-one
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| Structure |
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| Formula |
C31H34N6O3
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| Molecular Weight |
538.652
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| Canonical SMILES |
C[C@H]1CN(CCN1c1nc(OCc2cn(C)cn2)nc2C[C@H](CCc12)c1cc(O)cc2ccccc12)C(=O)C=C
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| InChI |
InChI=1S/C31H34N6O3/c1-4-29(39)36-11-12-37(20(2)16-36)30-26-10-9-22(27-15-24(38)13-21-7-5-6-8-25(21)27)14-28(26)33-31(34-30)40-18-23-17-35(3)19-32-23/h4-8,13,15,17,19-20,22,38H,1,9-12,14,16,18H2,2-3H3/t20-,22-/m0/s1
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| InChIKey |
WRRIEBSQCWUQBF-UNMCSNQZSA-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