4552-4228 Screening compound: methyl 6-{[(4-chlorophenyl)methyl]sulfanyl}-5-cyano-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

4552-4228 Screening compound: methyl 6-{[(4-chlorophenyl)methyl]sulfanyl}-5-cyano-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate
4552-4228 Screening compound: methyl 6-{[(4-chlorophenyl)methyl]sulfanyl}-5-cyano-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-4228
methyl 6-{[(4-chlorophenyl)methyl]sulfanyl}-5-cyano-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

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

4552-4228

Molecular Formula

C22H19ClN2O3S (C22 H19 ClN2 O3 S)

Compound Name

methyl 6-{[(4-chlorophenyl)methyl]sulfanyl}-5-cyano-4-(4-methylphenyl)-2-oxo-1,2,3,4-tetrahydropyridine-3-carboxylate

IUPAC name

methyl 6-{[(4-chlorophenyl)methyl]sulfanyl}-5-cyano-4-(4-methylphenyl)-2-oxo-1234-tetrahydropyridine-3-carboxylate

SMILES

Cc1ccc(C(C(C(OC)=O)C(N2)=O)C(C#N)=C2SCc(cc2)ccc2Cl)cc1

InChI

InChI=1S/C22H19ClN2O3S/c1-13-3-7-15(8-4-13)18-17(11-24)21(25-20(26)19(18)22(27)28-2)29-12-14-5-9-16(23)10-6-14/h3-10,18-19H,12H2,1-2H3,(H,25,26)

InChI Key

YXWGQTBBURMWKU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03291058

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

426.92

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

4.150

Distribution Coefficient, logD

4.067

Water Solubility, LogSw

-4.76

Polar Surface Area

62.146

Acid Dissociation Constant (pKa)

8.08

Base Dissociation Constant (pKb)

-2.77

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

22.70

4552-4228 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with 4552-4228 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-4228?
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What is the minimum amount of 4552-4228 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-4228
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-4228
  • 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 4552-4228 available by request