5543-0238 Screening compound: methyl 6-{[(benzylcarbamoyl)methyl]sulfanyl}-5-cyano-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

5543-0238 Screening compound: methyl 6-{[(benzylcarbamoyl)methyl]sulfanyl}-5-cyano-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate
5543-0238 Screening compound: methyl 6-{[(benzylcarbamoyl)methyl]sulfanyl}-5-cyano-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 5543-0238
methyl 6-{[(benzylcarbamoyl)methyl]sulfanyl}-5-cyano-4-(2-ethoxyphenyl)-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

5543-0238

Molecular Formula

C26H27N3O4S (C26 H27 N3 O4 S)

Compound Name

methyl 6-{[(benzylcarbamoyl)methyl]sulfanyl}-5-cyano-4-(2-ethoxyphenyl)-2-methyl-1,4-dihydropyridine-3-carboxylate

IUPAC name

methyl 6-{[(benzylcarbamoyl)methyl]sulfanyl}-5-cyano-4-(2-ethoxyphenyl)-2-methyl-14-dihydropyridine-3-carboxylate

SMILES

CCOc1c(C(C(C(OC)=O)=C(C)N2)C(C#N)=C2SCC(NCc2ccccc2)=O)cccc1

InChI

InChI=1S/C26H27N3O4S/c1-4-33-21-13-9-8-12-19(21)24-20(14-27)25(29-17(2)23(24)26(31)32-3)34-16-22(30)28-15-18-10-6-5-7-11-18/h5-13,24,29H,4,15-16H2,1-3H3,(H,28,30)/t24-/m0/s1

InChI Key

FWFHERIIVSNLGC-DEOSSOPVSA-N

MDL Number (MFCD)

MFCD03723893

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

477.58

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.159

Distribution Coefficient, logD

1.189

Water Solubility, LogSw

-4.21

Polar Surface Area

79.686

Acid Dissociation Constant (pKa)

4.43

Base Dissociation Constant (pKb)

-2.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.90

5543-0238 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

C-Met Library (15277 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 5543-0238 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5543-0238?
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What is the minimum amount of 5543-0238 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5543-0238
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5543-0238
  • 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 5543-0238 available by request