ID: ALA3098893

Max Phase: Preclinical

Molecular Formula: C18H14ClF4N3O4S

Molecular Weight: 479.84

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1cc(F)c(S(=O)(=O)Nc2ccc(-n3cnc(Cl)c3)c(OC)c2)c(C(F)(F)F)c1

Standard InChI:  InChI=1S/C18H14ClF4N3O4S/c1-29-11-6-12(18(21,22)23)17(13(20)7-11)31(27,28)25-10-3-4-14(15(5-10)30-2)26-8-16(19)24-9-26/h3-9,25H,1-2H3

Standard InChI Key:  QFIHIGRKMUJUEL-UHFFFAOYSA-N

Associated Targets(non-human)

Mycolicibacterium fortuitum 1335 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mycobacterium tuberculosis 203094 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Rhizopus 548 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aspergillus flavus 8875 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Candida albicans 78123 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Escherichia coli 133304 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Staphylococcus aureus 210822 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Klebsiella pneumoniae 43867 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Mycolicibacterium smegmatis 8003 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: Small moleculeTopical: 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: 479.84Molecular Weight (Monoisotopic): 479.0330AlogP: 4.50#Rotatable Bonds: 6
Polar Surface Area: 82.45Molecular Species: NEUTRALHBA: 6HBD: 1
#RO5 Violations: 0HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 6.53CX Basic pKa: 3.41CX LogP: 3.75CX LogD: 3.10
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.53Np Likeness Score: -1.62

References

1. Ranjith PK, Pakkath R, Haridas KR, Kumari SN..  (2014)  Synthesis and characterization of new N-(4-(4-chloro-1H-imidazol-1-yl)-3-methoxyphenyl)amide/sulfonamide derivatives as possible antimicrobial and antitubercular agents.,  71  [PMID:24361479] [10.1016/j.ejmech.2013.11.002]

Source