General Information of the Compound
| Compound ID |
CP0897235
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| Compound Name |
(R)-2-((S)-4-Carboxy-4-{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 |
C30H32F3N5O11
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| Molecular Weight |
695.604
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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)cc3)ccc2n1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C28H31N5O9.C2HF3O2/c1-15-29-20-8-3-16(13-19(20)26(38)30-15)14-33(2)18-6-4-17(5-7-18)25(37)32-22(28(41)42)9-11-23(34)31-21(27(39)40)10-12-24(35)36;3-2(4,5)1(6)7/h3-8,13,21-22H,9-12,14H2,1-2H3,(H,31,34)(H,32,37)(H,35,36)(H,39,40)(H,41,42)(H,29,30,38);(H,6,7)/t21-,22+;/m1./s1
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| InChIKey |
XXZQBSDYTRLNQL-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