General Information of the Compound
| Compound ID |
CP0437855
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| Compound Name |
2-{4-[(4-Chloro-2-trifluoromethyl-quinolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-pentanedioic acid ; hydrate
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| Structure |
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| Formula |
C26H21ClF3N3O5
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| Molecular Weight |
547.917
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| Canonical SMILES |
OC(=O)CC[C@H](NC(=O)c1ccc(cc1)N(CC#C)Cc1ccc2nc(cc(Cl)c2c1)C(F)(F)F)C(O)=O
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| InChI |
InChI=1S/C26H21ClF3N3O5/c1-2-11-33(14-15-3-8-20-18(12-15)19(27)13-22(31-20)26(28,29)30)17-6-4-16(5-7-17)24(36)32-21(25(37)38)9-10-23(34)35/h1,3-8,12-13,21H,9-11,14H2,(H,32,36)(H,34,35)(H,37,38)/t21-/m0/s1
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| InChIKey |
WQNJFSFVXQITKT-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