General Information of the Compound
| Compound ID |
CP0238793
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| Compound Name |
(S)-2-{4-[1-(2,4-Diamino-pteridin-6-ylmethyl)-propyl]-benzoylamino}-pentanedioic acid
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| Synonyms |
10-Ethyl-10-deazaaminopterin
10-ethyl-10-deazaaminopterine
80576-83-6
AC1OCESK
CGP 30694
CGP-30694
CHEBI:135757
CHEMBL296373
EDATREXATE
EDX
Edatrexate
Edatrexate (USAN/INN)
Edatrexate [USAN:INN]
Edatrexato
Edatrexato [INN-Spanish]
Edatrexatum
Edatrexatum [INN-Latin]
GNF-Pf-63
L-Glutamic acid, N-(4-(1-((2,4-diamino-6-pteridinyl)methyl)propyl)benzoyl)-
N-(p-(1-((2,4-Diamino-6-pteridinyl)methyl)propyl)benzoyl)-L-glutamic acid
SCHEMBL4676
TCMDC-137768
psylliumseed
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| Structure |
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| Formula |
C22H25N7O5
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| Molecular Weight |
467.486
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| Canonical SMILES |
CCC(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/C22H25N7O5/c1-2-11(9-14-10-25-19-17(26-14)18(23)28-22(24)29-19)12-3-5-13(6-4-12)20(32)27-15(21(33)34)7-8-16(30)31/h3-6,10-11,15H,2,7-9H2,1H3,(H,27,32)(H,30,31)(H,33,34)(H4,23,24,25,28,29)/t11?,15-/m0/s1
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| InChIKey |
FSIRXIHZBIXHKT-MHTVFEQDSA-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: PT01651, Dihydrofolate reductase
Protein ID: PT02055, Dihydrofolate reductase
Cell Viability or Cytotoxicity Assay
| Cell Line ID | Cell Line Name | Cell Line Organism | |
| CL000342 | P388 | Mus musculus (Mouse) | 1 |
| 1 |
IC50 = 4.3 nM
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TI
LI
LO
TS
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Clinical Information about the Compound