ID: ALA2270955

Max Phase: Preclinical

Molecular Formula: C19H21ClN4O4S2

Molecular Weight: 468.99

Molecule Type: Small molecule

Associated Items:

Representations

Canonical SMILES:  COc1cc(Cc2nnc(Nc3ccc(Cl)cc3)s2)c(S(=O)(=O)N(C)C)cc1OC

Standard InChI:  InChI=1S/C19H21ClN4O4S2/c1-24(2)30(25,26)17-11-16(28-4)15(27-3)9-12(17)10-18-22-23-19(29-18)21-14-7-5-13(20)6-8-14/h5-9,11H,10H2,1-4H3,(H,21,23)

Standard InChI Key:  WVAVWECPYOIWOD-UHFFFAOYSA-N

Associated Targets(non-human)

Fulvia fulva 138 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aspergillus versicolor 452 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aspergillus flavus 8875 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aspergillus niger 16508 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Aspergillus fumigatus 16427 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Trichoderma viride 1263 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Penicillium ochrochloron 549 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Talaromyces funiculosus 619 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Listeria monocytogenes 2626 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Salmonella typhimurium 15756 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Proteus mirabilis 3894 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Pseudomonas aeruginosa 123386 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

Micrococcus flavus 568 Activities

Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Bacillus cereus 7522 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: 468.99Molecular Weight (Monoisotopic): 468.0693AlogP: 3.79#Rotatable Bonds: 8
Polar Surface Area: 93.65Molecular Species: NEUTRALHBA: 8HBD: 1
#RO5 Violations: 0HBA (Lipinski): 8HBD (Lipinski): 1#RO5 Violations (Lipinski): 0
CX Acidic pKa: 10.45CX Basic pKa: 0.59CX LogP: 3.17CX LogD: 3.17
Aromatic Rings: 3Heavy Atoms: 30QED Weighted: 0.54Np Likeness Score: -1.83

References

1. Camoutsis C, Geronikaki A, Ciric A, Soković M, Zoumpoulakis P, Zervou M..  (2010)  Sulfonamide-1,2,4-thiadiazole derivatives as antifungal and antibacterial agents: synthesis, biological evaluation, lipophilicity, and conformational studies.,  58  (2): [PMID:20118573] [10.1248/cpb.58.160]

Source