4296-0310 Screening compound: methyl 6-({[(4-acetylphenyl)carbamoyl]methyl}sulfanyl)-5-cyano-2-oxo-4-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydropyridine-3-carboxylate

4296-0310 Screening compound: methyl 6-({[(4-acetylphenyl)carbamoyl]methyl}sulfanyl)-5-cyano-2-oxo-4-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydropyridine-3-carboxylate
4296-0310 Screening compound: methyl 6-({[(4-acetylphenyl)carbamoyl]methyl}sulfanyl)-5-cyano-2-oxo-4-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydropyridine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4296-0310
methyl 6-({[(4-acetylphenyl)carbamoyl]methyl}sulfanyl)-5-cyano-2-oxo-4-[4-(propan-2-yl)phenyl]-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

4296-0310

Molecular Formula

C27H27N3O5S (C27 H27 N3 O5 S)

Compound Name

methyl 6-({[(4-acetylphenyl)carbamoyl]methyl}sulfanyl)-5-cyano-2-oxo-4-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydropyridine-3-carboxylate

IUPAC name

methyl 6-({[(4-acetylphenyl)carbamoyl]methyl}sulfanyl)-5-cyano-2-oxo-4-[4-(propan-2-yl)phenyl]-1234-tetrahydropyridine-3-carboxylate

SMILES

CC(C)c1ccc(C(C(C(OC)=O)C(N2)=O)C(C#N)=C2SCC(Nc(cc2)ccc2C(C)=O)=O)cc1

InChI

InChI=1S/C27H27N3O5S/c1-15(2)17-5-7-19(8-6-17)23-21(13-28)26(30-25(33)24(23)27(34)35-4)36-14-22(32)29-20-11-9-18(10-12-20)16(3)31/h5-12,15,23-24H,14H2,1-4H3,(H,29,32)(H,30,33)

InChI Key

ITHPGXPEAFBZFP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03000937

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

505.59

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.688

Distribution Coefficient, logD

3.557

Water Solubility, LogSw

-3.92

Polar Surface Area

99.122

Acid Dissociation Constant (pKa)

7.85

Base Dissociation Constant (pKb)

-2.00

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

29.60

4296-0310 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 4296-0310 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4296-0310?
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What is the minimum amount of 4296-0310 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4296-0310
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4296-0310
  • 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 4296-0310 available by request