General Information of the Compound
| Compound ID |
CP0509085
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| Compound Name |
N-[1-[(Z)-[(cyanoamino)-(2-methylanilino)methylidene]amino]-2,2-dimethylpropyl]-3-(3,4-dimethoxyphenyl)propanamide
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| Structure |
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| Formula |
C25H33N5O3
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| Molecular Weight |
451.571
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| Canonical SMILES |
COc1ccc(CCC(=O)NC(N=C(NC#N)Nc2ccccc2C)C(C)(C)C)cc1OC
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| InChI |
InChI=1S/C25H33N5O3/c1-17-9-7-8-10-19(17)28-24(27-16-26)30-23(25(2,3)4)29-22(31)14-12-18-11-13-20(32-5)21(15-18)33-6/h7-11,13,15,23H,12,14H2,1-6H3,(H,29,31)(H2,27,28,30)
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| InChIKey |
UGVSXWSECRGGLH-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: PT01449, P2X purinoceptor 7
Protein ID: PT03917, P2X purinoceptor 7