General Information of the Compound
| Compound ID |
CP0527743
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| Compound Name |
2-{4-[(2-Chloro-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid ; hydrate
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| Structure |
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| Formula |
C25H22ClN3O5
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| Molecular Weight |
479.92
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| Canonical SMILES |
OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(Cl)ccc2c1)C(O)=O
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| InChI |
InChI=1S/C25H22ClN3O5/c1-2-13-29(15-16-3-9-20-18(14-16)6-11-22(26)27-20)19-7-4-17(5-8-19)24(32)28-21(25(33)34)10-12-23(30)31/h1,3-9,11,14,21H,10,12-13,15H2,(H,28,32)(H,30,31)(H,33,34)/t21-/m0/s1
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| InChIKey |
NVGMGJLPWYCFLN-NRFANRHFSA-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