General Information of the Compound
| Compound ID |
CP0880586
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| Compound Name |
(S)-4-((R)-1-Carboxy-ethylcarbamoyl)-2-{4-[(2-methyl-4-oxo-3,4-dihydro-quinazolin-6-ylmethyl)-prop-2-ynyl-amino]-benzoylamino}-butyric acid TFA
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| Structure |
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| Formula |
C30H30F3N5O9
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| Molecular Weight |
661.59
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| Canonical SMILES |
C#CCN(Cc1ccc2nc(C)nc(O)c2c1)c1ccc(C(=O)N[C@@H](CCC(=O)N[C@H](C)C(=O)O)C(=O)O)cc1.O=C(O)C(F)(F)F
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| InChI |
InChI=1S/C28H29N5O7.C2HF3O2/c1-4-13-33(15-18-5-10-22-21(14-18)26(36)31-17(3)30-22)20-8-6-19(7-9-20)25(35)32-23(28(39)40)11-12-24(34)29-16(2)27(37)38;3-2(4,5)1(6)7/h1,5-10,14,16,23H,11-13,15H2,2-3H3,(H,29,34)(H,32,35)(H,37,38)(H,39,40)(H,30,31,36);(H,6,7)/t16-,23+;/m1./s1
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| InChIKey |
WUVGYWHYLYAAPX-LJTXTEAOSA-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