3,4-difluoro-N-((3-methyl-5-(2-((2-methylthiazol-5-yl)methyl)hydrazinecarbonyl)pyrazin-2-yl)methyl)benzenesulfonamide

ID: ALA4555447

PubChem CID: 155557332

Max Phase: Preclinical

Molecular Formula: C18H18F2N6O3S2

Molecular Weight: 468.51

Molecule Type: Unknown

Associated Items:

This compound is not in our inventory system

Names and Identifiers

Canonical SMILES:  Cc1ncc(CNNC(=O)c2cnc(CNS(=O)(=O)c3ccc(F)c(F)c3)c(C)n2)s1

Standard InChI:  InChI=1S/C18H18F2N6O3S2/c1-10-16(9-24-31(28,29)13-3-4-14(19)15(20)5-13)22-8-17(25-10)18(27)26-23-7-12-6-21-11(2)30-12/h3-6,8,23-24H,7,9H2,1-2H3,(H,26,27)

Standard InChI Key:  GQZYNDOCLREQTQ-UHFFFAOYSA-N

Molfile:  

 
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M  END

Alternative Forms

  1. Parent:

    ALA4555447

    ---

Associated Targets(Human)

GRIN2A Tclin Glutamate [NMDA] receptor subunit epsilon 1 (112 Activities)
Activity TypeRelationActivity valueUnitsAction TypeJournalPubMed IddoiAssay Aladdin ID

Molecule Features

Natural Product: NoOral: NoChemical Probe: NoParenteral: No
Molecule Type: UnknownTopical: 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: 468.51Molecular Weight (Monoisotopic): 468.0850AlogP: 1.74#Rotatable Bonds: 8
Polar Surface Area: 125.97Molecular Species: NEUTRALHBA: 8HBD: 3
#RO5 Violations: HBA (Lipinski): 9HBD (Lipinski): 3#RO5 Violations (Lipinski):
CX Acidic pKa: 8.92CX Basic pKa: 3.28CX LogP: 0.39CX LogD: 0.38
Aromatic Rings: 3Heavy Atoms: 31QED Weighted: 0.43Np Likeness Score: -2.24

References

1. Burnell ES, Irvine M, Fang G, Sapkota K, Jane DE, Monaghan DT..  (2018)  Positive and Negative Allosteric Modulators of N-Methyl-d-aspartate (NMDA) Receptors: Structure-Activity Relationships and Mechanisms of Action.,  62  (1): [PMID:29446949] [10.1021/acs.jmedchem.7b01640]

Source