4552-4276 Screening compound: 4-(3-bromophenyl)-2-{[(2-chlorophenyl)methyl]sulfanyl}-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

4552-4276 Screening compound: 4-(3-bromophenyl)-2-{[(2-chlorophenyl)methyl]sulfanyl}-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile
4552-4276 Screening compound: 4-(3-bromophenyl)-2-{[(2-chlorophenyl)methyl]sulfanyl}-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound 4552-4276
4-(3-bromophenyl)-2-{[(2-chlorophenyl)methyl]sulfanyl}-6-oxo-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

4552-4276

Molecular Formula

C19H14BrClN2OS (C19 H14 BrClN2 OS)

Compound Name

4-(3-bromophenyl)-2-{[(2-chlorophenyl)methyl]sulfanyl}-6-oxo-1,4,5,6-tetrahydropyridine-3-carbonitrile

IUPAC name

4-(3-bromophenyl)-2-{[(2-chlorophenyl)methyl]sulfanyl}-6-oxo-1456-tetrahydropyridine-3-carbonitrile

SMILES

N#CC(C(CC(N1)=O)c2cccc(Br)c2)=C1SCc(cccc1)c1Cl

InChI

InChI=1S/C19H14BrClN2OS/c20-14-6-3-5-12(8-14)15-9-18(24)23-19(16(15)10-22)25-11-13-4-1-2-7-17(13)21/h1-8,15H,9,11H2,(H,23,24)/t15-/m0/s1

InChI Key

WHDKMDGCRABTLW-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD03297802

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.76

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.047

Distribution Coefficient, logD

5.023

Water Solubility, LogSw

-5.41

Polar Surface Area

40.916

Acid Dissociation Constant (pKa)

8.65

Base Dissociation Constant (pKb)

-1.14

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

15.80

4552-4276 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiparasite Library (23996 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 4552-4276 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 4552-4276 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4552-4276
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4552-4276
  • 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 4552-4276 available by request