(E)-2-(2'-Chloro-6'-fluorostyryl)-5-(N,N-dimethylamino)-pyridine

ID: ALA3314424

Chembl Id: CHEMBL3314424

PubChem CID: 118707597

Max Phase: Preclinical

Molecular Formula: C15H14ClFN2

Molecular Weight: 276.74

Molecule Type: Small molecule

Associated Items:

Names and Identifiers

Canonical SMILES:  CN(C)c1ccc(/C=C/c2c(F)cccc2Cl)nc1

Standard InChI:  InChI=1S/C15H14ClFN2/c1-19(2)12-8-6-11(18-10-12)7-9-13-14(16)4-3-5-15(13)17/h3-10H,1-2H3/b9-7+

Standard InChI Key:  YVDUOFPYQRPTAN-VQHVLOKHSA-N

Alternative Forms

  1. Parent:

    ALA3314424

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Associated Targets(Human)

MAT2A Tchem S-adenosylmethionine synthase isoform type-2 (713 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID
KCNH2 Tclin HERG (29587 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: 276.74Molecular Weight (Monoisotopic): 276.0830AlogP: 4.11#Rotatable Bonds: 3
Polar Surface Area: 16.13Molecular Species: NEUTRALHBA: 2HBD:
#RO5 Violations: HBA (Lipinski): 2HBD (Lipinski): #RO5 Violations (Lipinski):
CX Acidic pKa: CX Basic pKa: 4.86CX LogP: 4.18CX LogD: 4.18
Aromatic Rings: 2Heavy Atoms: 19QED Weighted: 0.84Np Likeness Score: -1.70

References

1. Sviripa VM, Zhang W, Balia AG, Tsodikov OV, Nickell JR, Gizard F, Yu T, Lee EY, Dwoskin LP, Liu C, Watt DS..  (2014)  2',6'-Dihalostyrylanilines, pyridines, and pyrimidines for the inhibition of the catalytic subunit of methionine S-adenosyltransferase-2.,  57  (14): [PMID:24950374] [10.1021/jm5004864]

Source