General Information of the Compound
| Compound ID |
CP0518712
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| Compound Name |
(4-(3-(1,2-dimethyl-7-(3-nitrophenyl)-1H-pyrrolo[3,2-d]pyridazin-4-ylamino)propyl)piperazin-1-yl)(isoxazol-5-yl)methanone
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| Structure |
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| Formula |
C25H28N8O4
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| Molecular Weight |
504.551
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| Canonical SMILES |
Cc1cc2c(NCCCN3CCN(CC3)C(=O)c3cc[n-][o+]3)nnc(-c3cccc(c3)[N+]([O-])=O)c2n1C
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| InChI |
InChI=1S/C25H28N8O4/c1-17-15-20-23(30(17)2)22(18-5-3-6-19(16-18)33(35)36)28-29-24(20)26-8-4-10-31-11-13-32(14-12-31)25(34)21-7-9-27-37-21/h3,5-7,9,15-16H,4,8,10-14H2,1-2H3,(H,26,29)
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| InChIKey |
WIEVGPICAKQAIL-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: PT01305, 3',5'-cyclic-AMP phosphodiesterase 4B
Protein ID: PT01538, 3',5'-cyclic-AMP phosphodiesterase 4D