General Information of the Compound
| Compound ID |
CP0903163
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| Compound Name |
2-{4-[(2-Acetylamino-4-chloro-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid TFA with hydrate
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| Structure |
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| Formula |
C29H26ClF3N4O8
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| Molecular Weight |
650.994
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| Canonical SMILES |
C#CCN(Cc1ccc2nc(NC(C)=O)cc(Cl)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C27H25ClN4O6.C2HF3O2/c1-3-12-32(15-17-4-9-22-20(13-17)21(28)14-24(30-22)29-16(2)33)19-7-5-18(6-8-19)26(36)31-23(27(37)38)10-11-25(34)35;3-2(4,5)1(6)7/h1,4-9,13-14,23H,10-12,15H2,2H3,(H,31,36)(H,34,35)(H,37,38)(H,29,30,33);(H,6,7)/t23-;/m0./s1
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| InChIKey |
BMHMQILFRYJWPO-BQAIUKQQSA-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