General Information of the Compound
| Compound ID |
CP0309656
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| Compound Name |
CHEMBL3787630
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| Formula |
C26H33N5O3S
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| Molecular Weight |
495.649
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| Canonical SMILES |
Nc1ncnc2n(cc(-c3cccc(OC[C@@H]4CCCO4)c3)c12)[C@@H]1C[C@H](CN2CC[S+]([O-])CC2)C1
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| InChI |
InChI=1S/C26H33N5O3S/c27-25-24-23(19-3-1-4-21(13-19)34-16-22-5-2-8-33-22)15-31(26(24)29-17-28-25)20-11-18(12-20)14-30-6-9-35(32)10-7-30/h1,3-4,13,15,17-18,20,22H,2,5-12,14,16H2,(H2,27,28,29)/t18-,20+,22-/m0/s1
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| InChIKey |
DAUUMCBTWTZUHH-DWLFOUALSA-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