LOMETREXOL

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: 6P3AVY8A7Q

Structure
InChI Key ZUQBAQVRAURMCL-DOMZBBRYSA-N
Smile 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
- 6-14000 - 6-130 -
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC19 family of vitamin transporters
- - - - 60

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Lung Neoplasms 2 D008175 ClinicalTrials
Neoplasms 1 D009369 ClinicalTrials

Related Entries

Scaffolds

Cross References

Resources Reference
CAS NUMBER 106400-81-1
ChEMBL CHEMBL34412
DrugBank DB12769
FDA SRS 6P3AVY8A7Q
PDB DDF
PubChem 135413518
SureChEMBL SCHEMBL17520098
ZINC ZINC000008577213
CONTENTS