AMINOPTERIN

Search structure
Synonyms:
Status: Phase 2
Entry Type: Small molecule
Molecule Category: UNKNOWN
UNII: JYB41CTM2Q

Structure
InChI Key TVZGACDUOSZQKY-LBPRGKRZSA-N
Smile 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 Ligase
- - - 17600 -
Enzyme Oxidoreductase
- 2-35 - 0-0 -
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
- - - - 125

Indications

Mesh Heading Maximum Phase Mesh ID Reference
Precursor Cell Lymphoblastic Leukemia-Lymphoma 2 D054198 ClinicalTrials
Leukemia 2 D007938 ClinicalTrials
Psoriasis 2 D011565 ClinicalTrials
Arthritis, Rheumatoid 2 D001172 ClinicalTrials
Endometrial Neoplasms 2 D016889 ClinicalTrials

Related Entries

MCS

Scaffolds

Cross References

Resources Reference
CAS NUMBER 54-62-6
ChEBI 22526
ChEMBL CHEMBL376180
DrugBank DB08878
DrugCentral 21
EPA CompTox DTXSID3022588
FDA SRS JYB41CTM2Q
PDB 04J
PubChem 169371
SureChEMBL SCHEMBL1626034
ZINC ZINC000002036915
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