General Information of the Compound
| Compound ID |
CP0072486
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| Compound Name |
2-amino-2-(hydroxymethyl)propane-1,3-diol;3-[5-chloro-6-[(1R)-1-(5-chloropyridin-2-yl)ethoxy]-1,2-benzoxazol-3-yl]propanoic acid
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| Structure |
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| Formula |
C21H25Cl2N3O7
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| Molecular Weight |
502.351
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| Canonical SMILES |
NC(CO)(CO)CO.C[C@@H](Oc1cc2onc(CCC(O)=O)c2cc1Cl)c1ccc(Cl)cn1
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| InChI |
InChI=1S/C17H14Cl2N2O4.C4H11NO3/c1-9(13-3-2-10(18)8-20-13)24-16-7-15-11(6-12(16)19)14(21-25-15)4-5-17(22)23;5-4(1-6,2-7)3-8/h2-3,6-9H,4-5H2,1H3,(H,22,23);6-8H,1-3,5H2/t9-;/m1./s1
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| InChIKey |
XYBUMYHAEGDOME-SBSPUUFOSA-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