General Information of the Compound
| Compound ID |
CP0916088
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| Compound Name |
(R)-2-((S)-4-Carboxy-4-{4-[ethyl-(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-amino]-benzoylamino}-butyrylamino)-pentanedioic acid TFA
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| Structure |
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| Formula |
C31H34F3N5O11
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| Molecular Weight |
709.631
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| Canonical SMILES |
CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C29H33N5O9.C2HF3O2/c1-3-34(15-17-4-9-21-20(14-17)27(39)31-16(2)30-21)19-7-5-18(6-8-19)26(38)33-23(29(42)43)10-12-24(35)32-22(28(40)41)11-13-25(36)37;3-2(4,5)1(6)7/h4-9,14,22-23H,3,10-13,15H2,1-2H3,(H,32,35)(H,33,38)(H,36,37)(H,40,41)(H,42,43)(H,30,31,39);(H,6,7)/t22-,23+;/m1./s1
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| InChIKey |
LYBPZNWAAGWRMD-RFPXDPOKSA-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