2188-1895 Screening compound: 2-(methylsulfanyl)-6-oxo-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyridine-3-carbonitrile

2188-1895 Screening compound: 2-(methylsulfanyl)-6-oxo-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyridine-3-carbonitrile
2188-1895 Screening compound: 2-(methylsulfanyl)-6-oxo-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 2188-1895
2-(methylsulfanyl)-6-oxo-4-[4-(propan-2-yl)phenyl]-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

2188-1895

Molecular Formula

C16H18N2OS (C16 H18 N2 OS)

Compound Name

2-(methylsulfanyl)-6-oxo-4-[4-(propan-2-yl)phenyl]-1,4,5,6-tetrahydropyridine-3-carbonitrile

IUPAC name

2-(methylsulfanyl)-6-oxo-4-[4-(propan-2-yl)phenyl]-1456-tetrahydropyridine-3-carbonitrile

SMILES

CC(C)c1ccc(C(CC(N2)=O)C(C#N)=C2SC)cc1

InChI

InChI=1S/C16H18N2OS/c1-10(2)11-4-6-12(7-5-11)13-8-15(19)18-16(20-3)14(13)9-17/h4-7,10,13H,8H2,1-3H3,(H,18,19)/t13-/m1/s1

InChI Key

PBGFJPICRUKWOU-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD01238971

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

286.4

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

3.357

Distribution Coefficient, logD

3.212

Water Solubility, LogSw

-3.54

Polar Surface Area

41.187

Acid Dissociation Constant (pKa)

7.80

Base Dissociation Constant (pKb)

-0.20

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

37.50

2188-1895 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

KRAS-Targeted Library (16000 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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 2188-1895 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2188-1895?
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What is the minimum amount of 2188-1895 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2188-1895
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2188-1895
  • 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 2188-1895 available by request