General Information of the Compound
| Compound ID |
CP0937033
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| Compound Name |
2-(2-Chlorophenyl)-10-(pyridin-3-ylmethyl)-2,3,8,9,10,11-hexahydro-1H-pyrazolo[4',3':3,4]pyrido[1,2-a][1,4]diazepine-1,5(7H)-dione hydrochloride
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| Structure |
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| Formula |
C22H21Cl2N5O2
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| Molecular Weight |
458.349
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| Canonical SMILES |
Cl.O=c1c2c3n(c(=O)cc2[nH]n1-c1ccccc1Cl)CCCN(Cc1cccnc1)C3
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| InChI |
InChI=1S/C22H20ClN5O2.ClH/c23-16-6-1-2-7-18(16)28-22(30)21-17(25-28)11-20(29)27-10-4-9-26(14-19(21)27)13-15-5-3-8-24-12-15;/h1-3,5-8,11-12,25H,4,9-10,13-14H2;1H
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| InChIKey |
ZZBWPWGBVSWJIP-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: PT06100, NADPH oxidase 1
Protein ID: PT05074, NADPH oxidase 4