(2Z,4Z)-N-(4-Fluorophenyl)-8-methyl-[1,3,4]thiadiazepino[7,6-b]quinolin-2-amine

ID: ALA2298720

Chembl Id: CHEMBL2298720

PubChem CID: 136245266

Max Phase: Preclinical

Molecular Formula: C18H13FN4S

Molecular Weight: 336.40

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccc2nc3c(cc2c1)C=NN=C(Nc1ccc(F)cc1)S3

Standard InChI:  InChI=1S/C18H13FN4S/c1-11-2-7-16-12(8-11)9-13-10-20-23-18(24-17(13)22-16)21-15-5-3-14(19)4-6-15/h2-10H,1H3,(H,21,23)

Standard InChI Key:  KDIHMNRJUPZPLL-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA2298720

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Associated Targets(non-human)

Curvularia australiensis (142 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus niger (16508 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Alternaria alternata (757 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Aspergillus flavus (8875 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Trichoderma reesei (106 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Salmonella typhimurium (15756 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Klebsiella aerogenes (4963 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
Escherichia coli (133304 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
Bacillus subtilis (32866 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: 336.40Molecular Weight (Monoisotopic): 336.0845AlogP: 4.59#Rotatable Bonds: 1
Polar Surface Area: 49.64Molecular Species: NEUTRALHBA: 5HBD: 1
#RO5 Violations: HBA (Lipinski): 4HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 0.39CX LogP: 5.15CX LogD: 5.15
Aromatic Rings: 3Heavy Atoms: 24QED Weighted: 0.71Np Likeness Score: -1.22

References

1. Raza HM, Rizvi N, Siddiqui HL, Javaid A, Iqbal M.  (2013)  Synthesis and biological evaluation of new [1,3,4]thiadiazepino[7,6-b]quinolin-2-amines as potent anti-microbial agents,  22  (8): [10.1007/s00044-012-0389-z]

Source