2188-1938 Screening compound: N-(4-bromophenyl)-2-{[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetamide

2188-1938 Screening compound: N-(4-bromophenyl)-2-{[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetamide
2188-1938 Screening compound: N-(4-bromophenyl)-2-{[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 2188-1938
N-(4-bromophenyl)-2-{[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetamide

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

2188-1938

Molecular Formula

C21H18BrN3O4S (C21 H18 BrN3 O4 S)

Compound Name

N-(4-bromophenyl)-2-{[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-oxo-1,4,5,6-tetrahydropyridin-2-yl]sulfanyl}acetamide

IUPAC name

N-(4-bromophenyl)-2-{[3-cyano-4-(4-hydroxy-3-methoxyphenyl)-6-oxo-1456-tetrahydropyridin-2-yl]sulfanyl}acetamide

SMILES

COc(cc(C(CC(N1)=O)C(C#N)=C1SCC(Nc(cc1)ccc1Br)=O)cc1)c1O

InChI

InChI=1S/C21H18BrN3O4S/c1-29-18-8-12(2-7-17(18)26)15-9-19(27)25-21(16(15)10-23)30-11-20(28)24-14-5-3-13(22)4-6-14/h2-8,15,26H,9,11H2,1H3,(H,24,28)(H,25,27)/t15-/m1/s1

InChI Key

XJZKXFTUJWSPOB-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD01464614

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.36

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.020

Distribution Coefficient, logD

2.964

Water Solubility, LogSw

-3.25

Polar Surface Area

88.243

Acid Dissociation Constant (pKa)

8.27

Base Dissociation Constant (pKb)

-8.81

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.00

2188-1938 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Human Phosphatases Annotated Library (206 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

References: we are preparing a list of scientific research reports with 2188-1938 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2188-1938?
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What is the minimum amount of 2188-1938 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2188-1938
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2188-1938
  • 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 2188-1938 available by request