ID: ALA4455886

Max Phase: Preclinical

Molecular Formula: C15H13N3O4S

Molecular Weight: 331.35

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  Cc1ccc(C(=O)NC(=S)Nc2ccc([N+](=O)[O-])cc2O)cc1

Standard InChI:  InChI=1S/C15H13N3O4S/c1-9-2-4-10(5-3-9)14(20)17-15(23)16-12-7-6-11(18(21)22)8-13(12)19/h2-8,19H,1H3,(H2,16,17,20,23)

Standard InChI Key:  BCFOUJUOIGLHAB-UHFFFAOYSA-N

Associated Targets(non-human)

Fructose-bisphosphate aldolase class 2 38 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: 331.35Molecular Weight (Monoisotopic): 331.0627AlogP: 2.74#Rotatable Bonds: 3
Polar Surface Area: 104.50Molecular Species: NEUTRALHBA: 5HBD: 3
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 3#RO5 Violations (Lipinski): 0
CX Acidic pKa: 7.29CX Basic pKa: CX LogP: 3.76CX LogD: 3.41
Aromatic Rings: 2Heavy Atoms: 23QED Weighted: 0.35Np Likeness Score: -1.98

References

1. Xiao S, Wei L, Hong Z, Rao L, Ren Y, Wan J, Feng L..  (2019)  Design, synthesis and algicides activities of thiourea derivatives as the novel scaffold aldolase inhibitors.,  27  (5): [PMID:30711311] [10.1016/j.bmc.2019.01.023]

Source