LOMETREXOL

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Synonyms
Status
Molecule Category Free-form
UNII 6P3AVY8A7Q

Structure

InChI Key ZUQBAQVRAURMCL-DOMZBBRYSA-N
Smiles Nc1nc2c(c(=O)[nH]1)C[C@@H](CCc1ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc1)CN2
InChI
InChI=1S/C21H25N5O6/c22-21-25-17-14(19(30)26-21)9-12(10-23-17)2-1-11-3-5-13(6-4-11)18(29)24-15(20(31)32)7-8-16(27)28/h3-6,12,15H,1-2,7-10H2,(H,24,29)(H,27,28)(H,31,32)(H4,22,23,25,26,30)/t12-,15+/m1/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C21H25N5O6
Molecular Weight 443.46
AlogP 0.62
Hydrogen Bond Acceptor 7.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 187.5
Molecular species ACID
Aromatic Rings 2.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Ligase
- 5.77-780 - 0.00012-130 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC19 family of vitamin transporters
- - - - 60
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Cricetulus griseus
- 2.6-275 - - -
Escherichia coli
- - - 100 -
Homo sapiens
- 1.2-200 - 6-60 60
Mus musculus
- 780-780 - 120 -
Sus scrofa
- 220 - - -

Related Entries

Cross References

Resources Reference
ChEMBL CHEMBL34412
DrugBank DB12769
FDA SRS 6P3AVY8A7Q
PDB DDF
PubChem 135413518
SureChEMBL SCHEMBL17520098
ZINC ZINC000008577213
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