ID: ALA4524290

Max Phase: Preclinical

Molecular Formula: C24H14FN3O3

Molecular Weight: 411.39

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  N#Cc1ccc(/C=C/c2nc3ccccc3c(=O)n2-c2cc(C(=O)O)ccc2F)cc1

Standard InChI:  InChI=1S/C24H14FN3O3/c25-19-11-10-17(24(30)31)13-21(19)28-22(12-9-15-5-7-16(14-26)8-6-15)27-20-4-2-1-3-18(20)23(28)29/h1-13H,(H,30,31)/b12-9+

Standard InChI Key:  NBDRSERDBAXZSI-FMIVXFBMSA-N

Associated Targets(Human)

HeLa 62764 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Staphylococcus aureus 210822 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Staphylococcus epidermidis 22802 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Staphylococcus haemolyticus 1695 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Streptococcus pneumoniae 31063 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Clostridioides difficile 2968 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bacillus cereus 7522 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bacillus licheniformis 140 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Enterococcus faecalis 29875 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

MecA 155 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: 411.39Molecular Weight (Monoisotopic): 411.1019AlogP: 4.27#Rotatable Bonds: 4
Polar Surface Area: 95.98Molecular Species: ACIDHBA: 5HBD: 1
#RO5 Violations: 0HBA (Lipinski): 6HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 4.06CX Basic pKa: 0.19CX LogP: 4.67CX LogD: 1.55
Aromatic Rings: 4Heavy Atoms: 31QED Weighted: 0.54Np Likeness Score: -1.18

References

1. Qian Y, Allegretta G, Janardhanan J, Peng Z, Mahasenan KV, Lastochkin E, Gozun MMN, Tejera S, Schroeder VA, Wolter WR, Feltzer R, Mobashery S, Chang M..  (2020)  Exploration of the Structural Space in 4(3H)-Quinazolinone Antibacterials.,  63  (10): [PMID:32343145] [10.1021/acs.jmedchem.0c00153]

Source