ID: ALA4439530

Max Phase: Preclinical

Molecular Formula: C17H10ClN3O3

Molecular Weight: 339.74

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  O=C1Nc2ccc(Cl)cc2/C1=N/NC(=O)c1cc2ccccc2o1

Standard InChI:  InChI=1S/C17H10ClN3O3/c18-10-5-6-12-11(8-10)15(17(23)19-12)20-21-16(22)14-7-9-3-1-2-4-13(9)24-14/h1-8H,(H,21,22)(H,19,20,23)

Standard InChI Key:  SQHXGBMFYKPNEZ-UHFFFAOYSA-N

Associated Targets(non-human)

DNA gyrase subunit A/DNA gyrase subunit B 505 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: 339.74Molecular Weight (Monoisotopic): 339.0411AlogP: 3.17#Rotatable Bonds: 2
Polar Surface Area: 83.70Molecular Species: NEUTRALHBA: 4HBD: 2
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 2#RO5 Violations (Lipinski): 0
CX Acidic pKa: 9.73CX Basic pKa: CX LogP: 2.91CX LogD: 2.91
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.70Np Likeness Score: -1.40

References

1. Xu Z, Zhao S, Lv Z, Feng L, Wang Y, Zhang F, Bai L, Deng J..  (2019)  Benzofuran derivatives and their anti-tubercular, anti-bacterial activities.,  162  [PMID:30448416] [10.1016/j.ejmech.2018.11.025]

Source