ID: ALA2431673

Max Phase: Preclinical

Molecular Formula: C14H10F2NO3P

Molecular Weight: 309.21

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  N#Cc1ccc(-c2ccc(C(F)(F)P(=O)(O)O)cc2)cc1

Standard InChI:  InChI=1S/C14H10F2NO3P/c15-14(16,21(18,19)20)13-7-5-12(6-8-13)11-3-1-10(9-17)2-4-11/h1-8H,(H2,18,19,20)

Standard InChI Key:  ZMYYPGMEJUPMGV-UHFFFAOYSA-N

Associated Targets(Human)

Tyrosine-protein phosphatase non-receptor type 5 536 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: 309.21Molecular Weight (Monoisotopic): 309.0366AlogP: 3.45#Rotatable Bonds: 3
Polar Surface Area: 81.32Molecular Species: ACIDHBA: 2HBD: 2
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 0.49CX Basic pKa: CX LogP: 2.81CX LogD: 0.05
Aromatic Rings: 2Heavy Atoms: 21QED Weighted: 0.85Np Likeness Score: -0.75

References

1. Baguley TD, Xu HC, Chatterjee M, Nairn AC, Lombroso PJ, Ellman JA..  (2013)  Substrate-based fragment identification for the development of selective, nonpeptidic inhibitors of striatal-enriched protein tyrosine phosphatase.,  56  (19): [PMID:24083656] [10.1021/jm401037h]

Source