2188-1976 Screening compound: propan-2-yl 2-{[3-cyano-4-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

2188-1976 Screening compound: propan-2-yl 2-{[3-cyano-4-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate
2188-1976 Screening compound: propan-2-yl 2-{[3-cyano-4-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2188-1976
propan-2-yl 2-{[3-cyano-4-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

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

2188-1976

Molecular Formula

C19H22N2O3S (C19 H22 N2 O3 S)

Compound Name

propan-2-yl 2-{[3-cyano-4-(4-ethylphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetate

IUPAC name

propan-2-yl 2-{[3-cyano-4-(4-ethylphenyl)-6-oxo-1456-tetrahydropyridin-2-yl]sulfanyl}acetate

SMILES

CCc1ccc(C(CC(N2)=O)C(C#N)=C2SCC(OC(C)C)=O)cc1

InChI

InChI=1S/C19H22N2O3S/c1-4-13-5-7-14(8-6-13)15-9-17(22)21-19(16(15)10-20)25-11-18(23)24-12(2)3/h5-8,12,15H,4,9,11H2,1-3H3,(H,21,22)/t15-/m1/s1

InChI Key

HHJLDFVZJDBDPS-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD01464572

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.46

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.323

Distribution Coefficient, logD

3.267

Water Solubility, LogSw

-3.54

Polar Surface Area

61.025

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-0.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.10

2188-1976 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Human Proteases Annotated Library (2868 compounds)

KRAS-Targeted Library (16000 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 2188-1976 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2188-1976?
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What is the minimum amount of 2188-1976 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2188-1976
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2188-1976
  • 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 2188-1976 available by request