ID: ALA3964309

Max Phase: Preclinical

Molecular Formula: C16H12FN5O

Molecular Weight: 309.30

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  Fc1ccc(CNc2nnc(-c3ccc4[nH]cnc4c3)o2)cc1

Standard InChI:  InChI=1S/C16H12FN5O/c17-12-4-1-10(2-5-12)8-18-16-22-21-15(23-16)11-3-6-13-14(7-11)20-9-19-13/h1-7,9H,8H2,(H,18,22)(H,19,20)

Standard InChI Key:  FDYFMOKHZPZUKF-UHFFFAOYSA-N

Associated Targets(Human)

Glutaminyl-peptide cyclotransferase 1121 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: 309.30Molecular Weight (Monoisotopic): 309.1026AlogP: 3.36#Rotatable Bonds: 4
Polar Surface Area: 79.63Molecular Species: NEUTRALHBA: 5HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.64CX Basic pKa: 5.47CX LogP: 2.29CX LogD: 2.29
Aromatic Rings: 4Heavy Atoms: 23QED Weighted: 0.60Np Likeness Score: -1.84

References

1.  (2015)  Inhibitors of glutaminyl cyclase, 

Source

Source(1):