5542-0249 Screening compound: prop-2-en-1-yl 5-cyano-6-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

5542-0249 Screening compound: prop-2-en-1-yl 5-cyano-6-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
5542-0249 Screening compound: prop-2-en-1-yl 5-cyano-6-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5542-0249
prop-2-en-1-yl 5-cyano-6-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-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

5542-0249

Molecular Formula

C26H24FN3O5S (C26 H24 FN3 O5 S)

Compound Name

prop-2-en-1-yl 5-cyano-6-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

IUPAC name

prop-2-en-1-yl 5-cyano-6-({[(4-fluorophenyl)carbamoyl]methyl}sulfanyl)-4-(4-hydroxy-3-methoxyphenyl)-2-methyl-14-dihydropyridine-3-carboxylate

SMILES

CC(NC(SCC(Nc(cc1)ccc1F)=O)=C(C1c(cc2)cc(OC)c2O)C#N)=C1C(OCC=C)=O

InChI

InChI=1S/C26H24FN3O5S/c1-4-11-35-26(33)23-15(2)29-25(36-14-22(32)30-18-8-6-17(27)7-9-18)19(13-28)24(23)16-5-10-20(31)21(12-16)34-3/h4-10,12,24,29,31H,1,11,14H2,2-3H3,(H,30,32)/t24-/m0/s1

InChI Key

QPRZVLASJCTTEO-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD10088124

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

509.56

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.572

Distribution Coefficient, logD

0.859

Water Solubility, LogSw

-3.58

Polar Surface Area

95.206

Acid Dissociation Constant (pKa)

4.69

Base Dissociation Constant (pKb)

-1.30

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

19.20

5542-0249 in Drug Discovery

Included in Screening Libraries

C-Met Library (15277 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 5542-0249 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5542-0249?
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What is the minimum amount of 5542-0249 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5542-0249
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5542-0249
  • 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 5542-0249 available by request