ID: ALA3660165

Max Phase: Preclinical

Molecular Formula: C15H15F3N4O2

Molecular Weight: 340.30

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Cn1nc2c(c1Cc1cccc(C(F)(F)F)c1)C[C@H](N)C(=O)N2O

Standard InChI:  InChI=1S/C15H15F3N4O2/c1-21-12(6-8-3-2-4-9(5-8)15(16,17)18)10-7-11(19)14(23)22(24)13(10)20-21/h2-5,11,24H,6-7,19H2,1H3/t11-/m0/s1

Standard InChI Key:  IRCQPDYFDQXSQK-NSHDSACASA-N

Associated Targets(Human)

Kynurenine/alpha-aminoadipate aminotransferase, mitochondrial 207 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: 340.30Molecular Weight (Monoisotopic): 340.1147AlogP: 1.64#Rotatable Bonds: 2
Polar Surface Area: 84.38Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.07CX Basic pKa: 8.08CX LogP: 1.34CX LogD: 1.41
Aromatic Rings: 2Heavy Atoms: 24QED Weighted: 0.81Np Likeness Score: -0.67

References

1.  (2013)  KAT II inhibitors, 
2.  (2015)  KAT II inhibitors, 

Source

Source(1):