General Information of the Compound
| Compound ID |
CP0407742
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| Compound Name |
(2S)-2-amino-N-[5-[4-[[5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)-4-oxopyrrolo[3,4-d]pyridazin-6-yl]methyl]naphthalen-1-yl]pent-4-ynyl]pentanediamide
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| Structure |
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| Formula |
C35H44N6O4S
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| Molecular Weight |
644.842
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| Canonical SMILES |
CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccc(C#CCCCNC(=O)[C@@H](N)CCC(N)=O)c4ccccc34)cc12
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| InChI |
InChI=1S/C35H44N6O4S/c1-23(2)20-30-28-22-41(35(46-19-9-18-42)32(28)34(45)40(3)39-30)21-25-14-13-24(26-11-6-7-12-27(25)26)10-5-4-8-17-38-33(44)29(36)15-16-31(37)43/h6-7,11-14,22-23,29,42H,4,8-9,15-21,36H2,1-3H3,(H2,37,43)(H,38,44)/t29-/m0/s1
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| InChIKey |
QEZLOEPRFAXEHQ-LJAQVGFWSA-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