2-(3-Methylthiophen-2-yl)-1H-quinolin-4-one

ID: ALA3952356

Chembl Id: CHEMBL3952356

PubChem CID: 134144505

Max Phase: Preclinical

Molecular Formula: C14H11NOS

Molecular Weight: 241.31

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  Cc1ccsc1-c1cc(=O)c2ccccc2[nH]1

Standard InChI:  InChI=1S/C14H11NOS/c1-9-6-7-17-14(9)12-8-13(16)10-4-2-3-5-11(10)15-12/h2-8H,1H3,(H,15,16)

Standard InChI Key:  GDTXKKCTRYYBMN-UHFFFAOYSA-N

Alternative Forms

  1. Parent:

    ALA3952356

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Associated Targets(non-human)

stxA Shiga toxin subunit A (82 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: 241.31Molecular Weight (Monoisotopic): 241.0561AlogP: 3.57#Rotatable Bonds: 1
Polar Surface Area: 32.86Molecular Species: NEUTRALHBA: 2HBD: 1
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): 1#RO5 Violations (Lipinski):
CX Acidic pKa: 13.61CX Basic pKa: CX LogP: 3.67CX LogD: 3.67
Aromatic Rings: 3Heavy Atoms: 17QED Weighted: 0.69Np Likeness Score: -0.74

References

1. Chauhan V, Chaudhary D, Pathak U, Saxena N, Dhaked RK..  (2016)  In Silico Discovery and Validation of Amide Based Small Molecule Targeting the Enzymatic Site of Shiga Toxin.,  59  (23): [PMID:27933947] [10.1021/acs.jmedchem.6b01517]

Source