General Information of the Compound
| Compound ID |
CP0514962
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| Compound Name |
(2S)-2-[[(2S)-4-carboxy-2-[[4-[(2,7-dimethyl-4-oxo-3H-quinazolin-6-yl)methyl-prop-2-ynylamino]-2-fluorobenzoyl]amino]butanoyl]-methylamino]pentanedioic acid
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| Structure |
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| Formula |
C32H34FN5O9
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| Molecular Weight |
651.648
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| Canonical SMILES |
CN([C@@H](CCC(O)=O)C(O)=O)C(=O)[C@H](CCC(O)=O)NC(=O)c1ccc(cc1F)N(CC#C)Cc1cc2c(cc1C)nc(C)[nH]c2=O
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| InChI |
InChI=1S/C32H34FN5O9/c1-5-12-38(16-19-14-22-25(13-17(19)2)34-18(3)35-30(22)44)20-6-7-21(23(33)15-20)29(43)36-24(8-10-27(39)40)31(45)37(4)26(32(46)47)9-11-28(41)42/h1,6-7,13-15,24,26H,8-12,16H2,2-4H3,(H,36,43)(H,39,40)(H,41,42)(H,46,47)(H,34,35,44)/t24-,26-/m0/s1
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| InChIKey |
VMDDIRQABBRSHF-AHWVRZQESA-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