ID: ALA390655

Max Phase: Preclinical

Molecular Formula: C3H9N2O5P

Molecular Weight: 184.09

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  NC(CC(=O)NO)P(=O)(O)O

Standard InChI:  InChI=1S/C3H9N2O5P/c4-2(11(8,9)10)1-3(6)5-7/h2,7H,1,4H2,(H,5,6)(H2,8,9,10)

Standard InChI Key:  OEJXQNNCFNLFQK-UHFFFAOYSA-N

Associated Targets(Human)

Triosephosphate isomerase 22 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: NoFirst In Class: NoBlack Box: No
Chirality: NoAvailability: NoProdrug: No

Drug Indications

MESH IDMESH Heading EFO IDsEFO TermsMax Phase for IndicationReferences

Mechanisms of Action

Mechanism of ActionAction Typetarget IDTarget NameTarget TypeTarget OrganismBinding Site NameReferences

Properties

Molecular Weight: 184.09Molecular Weight (Monoisotopic): 184.0249AlogP: -1.66#Rotatable Bonds: 3
Polar Surface Area: 132.88Molecular Species: ZWITTERIONHBA: 4HBD: 5
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 6#RO5 Violations (Lipinski): 1
CX Acidic pKa: -0.25CX Basic pKa: 8.58CX LogP: -3.98CX LogD: -4.63
Aromatic Rings: 0Heavy Atoms: 11QED Weighted: 0.20Np Likeness Score: 0.42

References

1. Fonvielle M, Therisod H, Hemery M, Therisod M..  (2007)  New competitive inhibitors of cytosolic (NADH-dependent) rabbit muscle glycerophosphate dehydrogenase.,  17  (2): [PMID:17088060] [10.1016/j.bmcl.2006.10.030]

Source