General Information of the Compound
| Compound ID |
CP0946261
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| Compound Name |
(S)-2-(4-{[N-methyl-(2-amino-4-oxo-4,7-dihydro-3H-pyrrolo[2,3-d]pyrimidin-6-yl)methylamino]-sulfonyl}phenylcarbonyl)aminopentanedioic acid
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| Structure |
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| Formula |
C20H22N6O8S
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| Molecular Weight |
506.497
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| Canonical SMILES |
CN(Cc1cc2c(=O)[nH]c(N)nc2[nH]1)S(=O)(=O)c1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1
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| InChI |
InChI=1S/C20H22N6O8S/c1-26(9-11-8-13-16(22-11)24-20(21)25-18(13)30)35(33,34)12-4-2-10(3-5-12)17(29)23-14(19(31)32)6-7-15(27)28/h2-5,8,14H,6-7,9H2,1H3,(H,23,29)(H,27,28)(H,31,32)(H4,21,22,24,25,30)/t14-/m0/s1
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| InChIKey |
DCQIHMIPKMTNTF-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