4-(2-thioxo-2,3-dihydro-[1,2,4]triazolo[1,5-c]quinazolin-5-y1)pheny1-4-methylbenzenesulfonate

ID: ALA2282708

Chembl Id: CHEMBL2282708

PubChem CID: 71521933

Max Phase: Preclinical

Molecular Formula: C22H16N4O3S2

Molecular Weight: 448.53

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc(S(=O)(=O)Oc2ccc(-c3nc4ccccc4c4nc(=S)[nH]n34)cc2)cc1

Standard InChI:  InChI=1S/C22H16N4O3S2/c1-14-6-12-17(13-7-14)31(27,28)29-16-10-8-15(9-11-16)20-23-19-5-3-2-4-18(19)21-24-22(30)25-26(20)21/h2-13H,1H3,(H,25,30)

Standard InChI Key:  UROMWQFVDWPCRX-UHFFFAOYSA-N

Associated Targets(non-human)

Aspergillus fumigatus (16427 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Fusarium oxysporum (3998 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas fluorescens (1630 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Pseudomonas savastanoi pv. phaseolicola (86 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Streptococcus pyogenes (16140 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Staphylococcus aureus (210822 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

Calculated Properties

Molecular Weight: 448.53Molecular Weight (Monoisotopic): 448.0664AlogP: 4.68#Rotatable Bonds: 4
Polar Surface Area: 89.35Molecular Species: NEUTRALHBA: 7HBD: 1
#RO5 Violations: HBA (Lipinski): 7HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 11.22CX Basic pKa: 4.75CX LogP: 4.90CX LogD: 4.90
Aromatic Rings: 5Heavy Atoms: 31QED Weighted: 0.32Np Likeness Score: -1.06

References

1. Habib OMO, Hassan HM, El-Mekabaty A.  (2013)  Novel quinazolinone derivatives: synthesis and antimicrobial activity,  22  (2): [10.1007/s00044-012-0079-x]

Source