General Information of the Compound
| Compound ID |
CP0945051
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| Compound Name |
(R)-2-((S)-4-Carboxy-4-{2-fluoro-4-[methyl-(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 |
C30H31F4N5O11
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| Molecular Weight |
713.594
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| Canonical SMILES |
Cc1nc(O)c2cc(CN(C)c3ccc(C(=O)N[C@@H](CCC(=O)N[C@H](CCC(=O)O)C(=O)O)C(=O)O)c(F)c3)ccc2n1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C28H30FN5O9.C2HF3O2/c1-14-30-20-6-3-15(11-18(20)26(39)31-14)13-34(2)16-4-5-17(19(29)12-16)25(38)33-22(28(42)43)7-9-23(35)32-21(27(40)41)8-10-24(36)37;3-2(4,5)1(6)7/h3-6,11-12,21-22H,7-10,13H2,1-2H3,(H,32,35)(H,33,38)(H,36,37)(H,40,41)(H,42,43)(H,30,31,39);(H,6,7)/t21-,22+;/m1./s1
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| InChIKey |
PGNLNOVZZMPIDB-NSLUPJTDSA-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