General Information of the Compound
| Compound ID |
CP0041026
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| Compound Name |
(2S)-2-[(5-{methyl[(2-methyl-4-oxo-1,4-dihydroquinazolin-6-yl)methyl]amino}thiophen-2-yl)formamido]pentanedioic acid
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| Synonyms |
(2S)-2-[[5-[methyl-[(2-methyl-4-oxo-1H-quinazolin-6-yl)methyl]amino]thiophene-2-carbonyl]amino]pentanedioic acid
112887-68-0
C21H22N4O6S
CHEBI:5847
CHEMBL225071
D 1694
D-1694
D1694
DSSTox_CID_26482
DSSTox_GSID_46482
DSSTox_RID_81653
FCB9EGG971
ICI D1694
ICI-D-1694
ICI-D1694
N-(5-(N-(3,4-Dihydro-2-methyl-4-oxoquinazolin-6-ylmethyl)-N-methylamino)-2-thenoyl)-L-glutamic acid
NCGC00229704-01
NSC-639186
Raltitrexed
Raltitrexed (Tomudex)
Tomudex
UNII-FCB9EGG971
ZD 1694
ZD-16
ZD-1694
ZD1694
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| Structure |
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| Formula |
C21H22N4O6S
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| Molecular Weight |
458.496
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| Canonical SMILES |
CN(Cc1ccc2nc(C)[nH]c(=O)c2c1)c1ccc(s1)C(=O)N[C@@H](CCC(O)=O)C(O)=O
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| InChI |
InChI=1S/C21H22N4O6S/c1-11-22-14-4-3-12(9-13(14)19(28)23-11)10-25(2)17-7-6-16(32-17)20(29)24-15(21(30)31)5-8-18(26)27/h3-4,6-7,9,15H,5,8,10H2,1-2H3,(H,24,29)(H,26,27)(H,30,31)(H,22,23,28)/t15-/m0/s1
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| InChIKey |
IVTVGDXNLFLDRM-HNNXBMFYSA-N
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| CAS |
112887-68-0
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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: PT06045, Folate receptor beta
Protein ID: PT05580, Proton-coupled folate transporter
Protein ID: PT05723, Reduced folate transporter
Cell Viability or Cytotoxicity Assay
Clinical Information about the Compound