2188-1898 Screening compound: methyl 2-({3-cyano-6-oxo-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)acetate

2188-1898 Screening compound: methyl 2-({3-cyano-6-oxo-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)acetate
2188-1898 Screening compound: methyl 2-({3-cyano-6-oxo-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyridin-2-yl}sulfanyl)acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2188-1898
methyl 2-({3-cyano-6-oxo-4-[4-(propan-2-yl)phenyl]-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

2188-1898

Molecular Formula

C18H20N2O3S (C18 H20 N2 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C)c1ccc(C(CC(N2)=O)C(C#N)=C2SCC(OC)=O)cc1

InChI

InChI=1S/C18H20N2O3S/c1-11(2)12-4-6-13(7-5-12)14-8-16(21)20-18(15(14)9-19)24-10-17(22)23-3/h4-7,11,14H,8,10H2,1-3H3,(H,20,21)/t14-/m1/s1

InChI Key

VOQXMAJPETWBBZ-CQSZACIVSA-N

MDL Number (MFCD)

MFCD01578983

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.861

Distribution Coefficient, logD

2.806

Water Solubility, LogSw

-3.34

Polar Surface Area

61.766

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-0.88

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.90

2188-1898 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with 2188-1898 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2188-1898?
Check Price and Availability of 2188-1898, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 2188-1898 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2188-1898
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2188-1898
  • 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 2188-1898 available by request