ID: ALA2144705

Max Phase: Preclinical

Molecular Formula: C14H14F3N3O3

Molecular Weight: 329.28

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  CCCn1c(=O)cc(N)n(-c2ccc(OC(F)(F)F)cc2)c1=O

Standard InChI:  InChI=1S/C14H14F3N3O3/c1-2-7-19-12(21)8-11(18)20(13(19)22)9-3-5-10(6-4-9)23-14(15,16)17/h3-6,8H,2,7,18H2,1H3

Standard InChI Key:  BZXDLIDFOJFXDW-UHFFFAOYSA-N

Associated Targets(Human)

Glycoprotein hormones alpha chain 29278 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

DNA-(apurinic or apyrimidinic site) lyase 38016 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: 329.28Molecular Weight (Monoisotopic): 329.0987AlogP: 1.89#Rotatable Bonds: 4
Polar Surface Area: 79.25Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: CX Basic pKa: CX LogP: 3.06CX LogD: 3.06
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.93Np Likeness Score: -1.36

References

1. PubChem BioAssay data set, 

Source

Source(1):