General Information of the Compound
| Compound ID |
CP0457012
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| Compound Name |
(2S)-2-[[(2S)-4-carboxy-2-[[2-fluoro-4-[methyl-[(2-methyl-4-oxo-3H-quinazolin-6-yl)methyl]amino]benzoyl]amino]butanoyl]-methylamino]pentanedioic acid
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| Structure |
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| Formula |
C29H32FN5O9
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| Molecular Weight |
613.599
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| Canonical SMILES |
CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(C(=O)N[C@@H](CCC(O)=O)C(=O)N(C)[C@@H](CCC(O)=O)C(O)=O)c(F)c1
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| InChI |
InChI=1S/C29H32FN5O9/c1-15-31-21-7-4-16(12-19(21)27(41)32-15)14-34(2)17-5-6-18(20(30)13-17)26(40)33-22(8-10-24(36)37)28(42)35(3)23(29(43)44)9-11-25(38)39/h4-7,12-13,22-23H,8-11,14H2,1-3H3,(H,33,40)(H,36,37)(H,38,39)(H,43,44)(H,31,32,41)/t22-,23-/m0/s1
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| InChIKey |
ORFLDLUTSPFRNW-GOTSBHOMSA-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