ID: ALA4857673

Max Phase: Preclinical

Molecular Formula: C16H10F3N3O4

Molecular Weight: 365.27

Molecule Type: Unknown

Associated Items:

Representations

Canonical SMILES:  O=C(Nc1ncco1)c1cc(Oc2cccc(OC(F)(F)F)c2)ccn1

Standard InChI:  InChI=1S/C16H10F3N3O4/c17-16(18,19)26-12-3-1-2-10(8-12)25-11-4-5-20-13(9-11)14(23)22-15-21-6-7-24-15/h1-9H,(H,21,22,23)

Standard InChI Key:  YASDBQYXPFVOMY-UHFFFAOYSA-N

Associated Targets(Human)

HeLa 62764 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Associated Targets(non-human)

Clostridioides difficile 2968 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Staphylococcus aureus 210822 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bacteroides fragilis 1445 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bifidobacterium longum 298 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Corynebacterium 58 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Fusobacterium nucleatum 386 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Lactobacillus gasseri 7 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Veillonella 18 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Eubacterium sp. 57 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: 365.27Molecular Weight (Monoisotopic): 365.0623AlogP: 4.01#Rotatable Bonds: 5
Polar Surface Area: 86.48Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.49CX Basic pKa: 1.25CX LogP: 3.79CX LogD: 3.79
Aromatic Rings: 3Heavy Atoms: 26QED Weighted: 0.74Np Likeness Score: -1.15

References

1. Speri E, Qian Y, Janardhanan J, Masitas C, Lastochkin E, De Benedetti S, Wang M, Schroeder VA, Wolter WR, Oliver AG, Fisher JF, Mobashery S, Chang M..  (2021)  Structure-Activity Relationship for the Picolinamide Antibacterials that Selectively Target Clostridioides difficile.,  12  (6.0): [PMID:34141083] [10.1021/acsmedchemlett.1c00135]

Source