General Information of the Compound
| Compound ID |
CP0473519
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| Compound Name |
(2S)-2-amino-3-[4-[5-[4-[[5-(3-hydroxypropylsulfanyl)-3-methyl-1-(2-methylpropyl)-4-oxopyrrolo[3,4-d]pyridazin-6-yl]methyl]naphthalen-1-yl]pent-4-ynoxy]phenyl]propanoic acid
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| Structure |
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| Formula |
C39H44N4O5S
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| Molecular Weight |
680.871
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| Canonical SMILES |
CC(C)Cc1nn(C)c(=O)c2c(SCCCO)n(Cc3ccc(C#CCCCOc4ccc(C[C@H](N)C(O)=O)cc4)c4ccccc34)cc12
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| InChI |
InChI=1S/C39H44N4O5S/c1-26(2)22-35-33-25-43(38(49-21-9-19-44)36(33)37(45)42(3)41-35)24-29-16-15-28(31-11-6-7-12-32(29)31)10-5-4-8-20-48-30-17-13-27(14-18-30)23-34(40)39(46)47/h6-7,11-18,25-26,34,44H,4,8-9,19-24,40H2,1-3H3,(H,46,47)/t34-/m0/s1
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| InChIKey |
LBYOYODWKQFCFL-UMSFTDKQSA-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