General Information of the Compound
| Compound ID |
CP0423787
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| Compound Name |
N-[(4-fluorophenyl)methyl]-2-[3-[4-(4-fluorophenyl)phenyl]-2-(5-pyrrolidin-1-ylpentylsulfanyl)-4H-quinazolin-4-yl]acetamide
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| Structure |
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| Formula |
C38H40F2N4OS
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| Molecular Weight |
638.828
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| Canonical SMILES |
Fc1ccc(CNC(=O)CC2N(C(SCCCCCN3CCCC3)=Nc3ccccc23)c2ccc(cc2)-c2ccc(F)cc2)cc1
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| InChI |
InChI=1S/C38H40F2N4OS/c39-31-16-10-28(11-17-31)27-41-37(45)26-36-34-8-2-3-9-35(34)42-38(46-25-7-1-4-22-43-23-5-6-24-43)44(36)33-20-14-30(15-21-33)29-12-18-32(40)19-13-29/h2-3,8-21,36H,1,4-7,22-27H2,(H,41,45)
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| InChIKey |
YTQJUUBQSXZMTL-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: PT03095, Voltage-dependent T-type calcium channel subunit alpha-1G
Protein ID: PT04557, Voltage-dependent T-type calcium channel subunit alpha-1H
Protein ID: PT02881, Voltage-dependent T-type calcium channel subunit alpha-1I
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000067 | HCT 116 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 7700 nM
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TI
LI
LO
TS
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| CL000068 | A-549 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 12600 nM
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TI
LI
LO
TS
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