4552-4275 Screening compound: 4-(3-bromophenyl)-2-(ethylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

4552-4275 Screening compound: 4-(3-bromophenyl)-2-(ethylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
4552-4275 Screening compound: 4-(3-bromophenyl)-2-(ethylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-4275
4-(3-bromophenyl)-2-(ethylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

Available from 1 mg

Formats:

  • Glass Vials (4ml Glass Vials VWR #97047-678)
  • 96-tube racks (Matrix #4247 96-well 1.4ml sealed with capmats, empty cols 1 & 12, 100uL of 10mM)

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

4552-4275

Molecular Formula

C14H13BrN2OS (C14 H13 BrN2 OS)

Compound Name

4-(3-bromophenyl)-2-(ethylsulfanyl)-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

IUPAC name

4-(3-bromophenyl)-2-(ethylsulfanyl)-6-oxo-1456-tetrahydropyridine-3-carbonitrile

SMILES

CCSC(NC(CC1c2cccc(Br)c2)=O)=C1C#N

InChI

InChI=1S/C14H13BrN2OS/c1-2-19-14-12(8-16)11(7-13(18)17-14)9-4-3-5-10(15)6-9/h3-6,11H,2,7H2,1H3,(H,17,18)/t11-/m0/s1

InChI Key

RHUOBJBCRKFBKY-NSHDSACASA-N

MDL Number (MFCD)

MFCD03303939

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

337.24

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

3.347

Distribution Coefficient, logD

3.290

Water Solubility, LogSw

-3.58

Polar Surface Area

41.187

Acid Dissociation Constant (pKa)

8.25

Base Dissociation Constant (pKb)

-8.84

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

4552-4275 in Drug Discovery

Included in Screening Libraries

CNS targets activity set (6557 compounds)

Dark Chemical Matter Library (18430 compounds)

Human Transcription Factors Annotated Library (5098 compounds)

KRAS-Targeted Library (16000 compounds)

Therapeutical Diversity Annotated Library (7563 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

Structure:
  • Pool
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 4552-4275 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-4275?
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What is the minimum amount of 4552-4275 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-4275
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-4275
  • 0.5–50 mg of dry powder sample in single glass vials, custom vials
  • DMSO solutions frozen 10μl–250μl@10mM (96 and 384 format)

Custom synthesis of 4552-4275 available by request