General Information of the Compound
| Compound ID |
CP0036197
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| Compound Name |
2-[(4-{[(2,4-diaminopteridin-6-yl)methyl](methyl)amino}phenyl)formamido]pentanedioic acid
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| Synonyms |
(S)-2-(4-(((2,4-Diaminopteridin-6-yl)methyl)(methyl)amino)benzamido)pentanedioic acid
1959/5/2
4-Amino-10-methylfolic acid
59-05-2
A-Methopterin
A-Methpterin
Abitrexate
Amethopterin
Amethopterin L-
Amethopterine
Antifolan
CL-14377
Folex-Pfs
Hdmtx
L-Amethopterin
MTX
Maxtrex
Metatrexan
Methotextrate
Methotrexat
Methotrexat-Ebewe
Methotrexate
Methotrexate hydrate
Methotrexate, L-
Methotrexatum
Methoxtrexate
Methylaminopterin
Methylaminopterinum
Metotressato [DCIT]
Metotrexato
Mexate
Mexate-Aq
N-Bismethylpteroylglutamic acid
NCI-C04671
NSC-740
Rasuvo
Rheumatrex
Trexall
UNII-YL5FZ2
[3H]methotrexate
methotrexate
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| Structure |
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| Formula |
C20H22N8O5
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| Molecular Weight |
454.447
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| Canonical SMILES |
CN(Cc1cnc2nc(N)nc(N)c2n1)c1ccc(cc1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
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| InChI |
InChI=1S/C20H22N8O5/c1-28(9-11-8-23-17-15(24-11)16(21)26-20(22)27-17)12-4-2-10(3-5-12)18(31)25-13(19(32)33)6-7-14(29)30/h2-5,8,13H,6-7,9H2,1H3,(H,25,31)(H,29,30)(H,32,33)(H4,21,22,23,26,27)/t13-/m0/s1
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| InChIKey |
FBOZXECLQNJBKD-ZDUSSCGKSA-N
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| CAS |
59-05-2
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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: PT02379, Bifunctional purine biosynthesis protein ATIC
Protein ID: PT01651, Dihydrofolate reductase
Cell-based Assay
Biochemical Assays
Protein ID: PT02055, Dihydrofolate reductase
Cell-based Assay
Protein ID: PT04881, Folate receptor alpha
Protein ID: PT06045, Folate receptor beta
Protein ID: PT02997, Isocitrate dehydrogenase [NADP] cytoplasmic
Protein ID: PT05580, Proton-coupled folate transporter
Protein ID: PT05723, Reduced folate transporter
Protein ID: PT02208, Solute carrier family 22 member 11
Protein ID: PT04064, Solute carrier family 22 member 6
Protein ID: PT06163, Solute carrier organic anion transporter family member 1A3
Protein ID: PT01883, Thymidylate synthase
Protein ID: PT01120, Trifunctional purine biosynthetic protein adenosine-3
Cell Viability or Cytotoxicity Assay
Clinical Information about the Compound
Drug 1 ( Methotrexate )
| Drug Name | Methotrexate | ||
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| Indication | |||
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