4552-5771 Screening compound: methyl 6-({[(3-chlorophenyl)carbamoyl]methyl}sulfanyl)-5-cyano-2-oxo-4-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydropyridine-3-carboxylate

4552-5771 Screening compound: methyl 6-({[(3-chlorophenyl)carbamoyl]methyl}sulfanyl)-5-cyano-2-oxo-4-[4-(propan-2-yl)phenyl]-1,2,3,4-tetrahydropyridine-3-carboxylate
4552-5771 Screening compound: methyl 6-({[(3-chlorophenyl)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 4552-5771
methyl 6-({[(3-chlorophenyl)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

4552-5771

Molecular Formula

C25H24ClN3O4S (C25 H24 ClN3 O4 S)

Compound Name

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

IUPAC name

methyl 6-({[(3-chlorophenyl)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(Nc2cccc(Cl)c2)=O)cc1

InChI

InChI=1S/C25H24ClN3O4S/c1-14(2)15-7-9-16(10-8-15)21-19(12-27)24(29-23(31)22(21)25(32)33-3)34-13-20(30)28-18-6-4-5-17(26)11-18/h4-11,14,21-22H,13H2,1-3H3,(H,28,30)(H,29,31)

InChI Key

NVZUKYGJIXAREM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03000758

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.900

Distribution Coefficient, logD

4.768

Water Solubility, LogSw

-5.07

Polar Surface Area

85.296

Acid Dissociation Constant (pKa)

7.85

Base Dissociation Constant (pKb)

-1.67

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.00

4552-5771 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 4552-5771 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4552-5771?
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What is the minimum amount of 4552-5771 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-5771
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-5771
  • 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 4552-5771 available by request