AMINOPTERIN

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Synonyms
Status
Molecule Category Free-form
UNII JYB41CTM2Q
EPA CompTox DTXSID3022588

Structure

InChI Key TVZGACDUOSZQKY-LBPRGKRZSA-N
Smiles Nc1nc(N)c2nc(CNc3ccc(C(=O)N[C@@H](CCC(=O)O)C(=O)O)cc3)cnc2n1
InChI
InChI=1S/C19H20N8O5/c20-15-14-16(27-19(21)26-15)23-8-11(24-14)7-22-10-3-1-9(2-4-10)17(30)25-12(18(31)32)5-6-13(28)29/h1-4,8,12,22H,5-7H2,(H,25,30)(H,28,29)(H,31,32)(H4,20,21,23,26,27)/t12-/m0/s1

Physicochemical Descriptors

Property Name Value
Molecular Formula C19H20N8O5
Molecular Weight 440.42
AlogP 0.24
Hydrogen Bond Acceptor 10.0
Hydrogen Bond Donor 6.0
Number of Rotational Bond 9.0
Polar Surface Area 219.33
Molecular species ACID
Aromatic Rings 3.0
Heavy Atoms 32.0

Pharmacology

Targets EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Enzyme Oxidoreductase
- 2-35 - 0.0018-0.21 -
Enzyme Protease Metallo protease Metallo protease MAE clan Metallo protease M27 family
- - - - 11
Transporter Electrochemical transporter SLC superfamily of solute carriers SLC21/SLCO family of organic anion transporting polypeptides
- - - - 89.56-124.5
EC50(nM) IC50(nM) Kd(nM) Ki(nM) Inhibition(%)
Clostridium botulinum
- - - - 11
Columba livia
- 26 - - -
Cricetulus griseus
- - - - 89.56-124.5
Escherichia coli
- 11 - 0.09 -
Homo sapiens
4.7 1-320 - - -
Lactobacillus casei
- 5 - 0.11 -
Mus musculus
1.8 0.61-35 - - 0-79
Mycobacterium smegmatis
- - - 0.18 -

Related Entries

Cross References

Resources Reference
ChEBI 22526
ChEMBL CHEMBL376180
DrugBank DB08878
DrugCentral 21
FDA SRS JYB41CTM2Q
PDB 04J
PubChem 169371
SureChEMBL SCHEMBL1626034
ZINC ZINC000002036915
CONTENTS