General Information of the Compound
| Compound ID |
CP0386864
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| Compound Name |
N-benzyl-2-[3-phenyl-2-(5-pyrrolidin-1-ylpentylsulfanyl)-4H-quinazolin-4-yl]acetamide
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| Structure |
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| Formula |
C32H38N4OS
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| Molecular Weight |
526.75
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| Canonical SMILES |
O=C(CC1N(C(SCCCCCN2CCCC2)=Nc2ccccc12)c1ccccc1)NCc1ccccc1
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| InChI |
InChI=1S/C32H38N4OS/c37-31(33-25-26-14-4-1-5-15-26)24-30-28-18-8-9-19-29(28)34-32(36(30)27-16-6-2-7-17-27)38-23-13-3-10-20-35-21-11-12-22-35/h1-2,4-9,14-19,30H,3,10-13,20-25H2,(H,33,37)
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| InChIKey |
CEBOAMBQCPCJSE-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 = 31300 nM
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TI
LI
LO
TS
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| CL000068 | A-549 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 98100 nM
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TI
LI
LO
TS
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