General Information of the Compound
| Compound ID |
CP0421980
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| Compound Name |
N-[6-[(4-amino-6,7-dimethoxyquinazolin-2-yl)-methylamino]hexyl]-N-methyl-2,3-dihydro-1,4-benzodioxine-3-carboxamide
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| Structure |
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| Formula |
C27H35N5O5
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| Molecular Weight |
509.607
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| Canonical SMILES |
COc1cc2nc(nc(N)c2cc1OC)N(C)CCCCCCN(C)C(=O)C1COc2ccccc2O1
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| InChI |
InChI=1S/C27H35N5O5/c1-31(26(33)24-17-36-20-11-7-8-12-21(20)37-24)13-9-5-6-10-14-32(2)27-29-19-16-23(35-4)22(34-3)15-18(19)25(28)30-27/h7-8,11-12,15-16,24H,5-6,9-10,13-14,17H2,1-4H3,(H2,28,29,30)
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| InChIKey |
NXJYLDGTQWINTD-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 | |
| CL000048 | PC-3 | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 8400 nM
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| CL000141 | LNCaP | Homo sapiens (Human) | 1 |
| 1 |
IC50 = 4610 nM
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