ID: ALA3188963

Max Phase: Preclinical

Molecular Formula: C28H20F3N3

Molecular Weight: 455.48

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  FC(F)(F)c1ccccc1-c1cc2ccccc2c(NCc2ccc(-c3cccnc3)cc2)n1

Standard InChI:  InChI=1S/C28H20F3N3/c29-28(30,31)25-10-4-3-9-24(25)26-16-21-6-1-2-8-23(21)27(34-26)33-17-19-11-13-20(14-12-19)22-7-5-15-32-18-22/h1-16,18H,17H2,(H,33,34)

Standard InChI Key:  HWQJCIGXTXZWLY-UHFFFAOYSA-N

Associated Targets(Human)

Ubiquitin carboxyl-terminal hydrolase 1 22556 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: 455.48Molecular Weight (Monoisotopic): 455.1609AlogP: 7.59#Rotatable Bonds: 5
Polar Surface Area: 37.81Molecular Species: NEUTRALHBA: 3HBD: 1
#RO5 Violations: 1HBA (Lipinski): 3HBD (Lipinski): 1#RO5 Violations (Lipinski): 1
CX Acidic pKa: CX Basic pKa: 5.66CX LogP: 6.88CX LogD: 6.87
Aromatic Rings: 5Heavy Atoms: 34QED Weighted: 0.30Np Likeness Score: -1.03

References

1. PubChem BioAssay data set, 

Source

Source(1):