General Information of the Compound
| Compound ID |
CP0862789
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| Compound Name |
1-[4-(4-Amino-6,7-dimethoxy-quinazolin-2-yl)-piperazin-1-yl]-2-[1,2]dithiolan-3-yl-ethanone
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| Structure |
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| Formula |
C19H25N5O3S2
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| Molecular Weight |
435.575
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| Canonical SMILES |
COc1cc2nc(N3CCN(C(=O)CC4CCSS4)CC3)nc(N)c2cc1OC
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| InChI |
InChI=1S/C19H25N5O3S2/c1-26-15-10-13-14(11-16(15)27-2)21-19(22-18(13)20)24-6-4-23(5-7-24)17(25)9-12-3-8-28-29-12/h10-12H,3-9H2,1-2H3,(H2,20,21,22)
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| InChIKey |
WLZJELZXDHZVLY-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: PT01089, Alpha-1A adrenergic receptor
Protein ID: PT01007, Alpha-1B adrenergic receptor
Protein ID: PT01004, Alpha-1D adrenergic receptor
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000141 | LNCaP | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 52620 nM
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TI
LI
LO
TS
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