General Information of the Compound
| Compound ID |
CP0946260
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| Compound Name |
(S)-2-(3-{[N-methyl-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)methylamino]-carbonyl}phenylcarbonyl)aminopentanedioic acid
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| Structure |
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| Formula |
C21H22N6O7
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| Molecular Weight |
470.442
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| Canonical SMILES |
CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)C(=O)c1cccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)c1
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| InChI |
InChI=1S/C21H22N6O7/c1-27(9-12-8-13-16(23-12)25-21(22)26-18(13)31)19(32)11-4-2-3-10(7-11)17(30)24-14(20(33)34)5-6-15(28)29/h2-4,7-8,14H,5-6,9H2,1H3,(H,24,30)(H,28,29)(H,33,34)(H4,22,23,25,26,31)/t14-/m0/s1
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| InChIKey |
PNRJTEIZPOHDEE-AWEZNQCLSA-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
Protein ID: PT04881, Folate receptor alpha
Protein ID: PT05580, Proton-coupled folate transporter