ID: ALA4785449

Max Phase: Preclinical

Molecular Formula: C18H13FN2O2S

Molecular Weight: 340.38

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  O=C1CSC(c2ccc3cccc(O)c3n2)N1c1ccc(F)cc1

Standard InChI:  InChI=1S/C18H13FN2O2S/c19-12-5-7-13(8-6-12)21-16(23)10-24-18(21)14-9-4-11-2-1-3-15(22)17(11)20-14/h1-9,18,22H,10H2

Standard InChI Key:  MYJCCUIRMSQVCE-UHFFFAOYSA-N

Associated Targets(Human)

Methionine aminopeptidase 1 614 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 340.38Molecular Weight (Monoisotopic): 340.0682AlogP: 3.86#Rotatable Bonds: 2
Polar Surface Area: 53.43Molecular Species: NEUTRALHBA: 4HBD: 1
#RO5 Violations: 0HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.30CX Basic pKa: 3.46CX LogP: 3.41CX LogD: 3.40
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.77Np Likeness Score: -1.00

References

1. Bhat SY,Jagruthi P,Srinivas A,Arifuddin M,Qureshi IA.  (2020)  Synthesis and characterization of quinoline-carbaldehyde derivatives as novel inhibitors for leishmanial methionine aminopeptidase 1.,  186  [PMID:31759728] [10.1016/j.ejmech.2019.111860]

Source