4296-0551 Screening compound: prop-2-en-1-yl 5-cyano-6-({[(4-ethoxyphenyl)carbamoyl]methyl}sulfanyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate

4296-0551 Screening compound: prop-2-en-1-yl 5-cyano-6-({[(4-ethoxyphenyl)carbamoyl]methyl}sulfanyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate
4296-0551 Screening compound: prop-2-en-1-yl 5-cyano-6-({[(4-ethoxyphenyl)carbamoyl]methyl}sulfanyl)-4-(furan-2-yl)-2-methyl-1,4-dihydropyridine-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4296-0551
prop-2-en-1-yl 5-cyano-6-({[(4-ethoxyphenyl)carbamoyl]methyl}sulfanyl)-4-(furan-2-yl)-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

4296-0551

Molecular Formula

C25H25N3O5S (C25 H25 N3 O5 S)

Compound Name

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

IUPAC name

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

SMILES

CCOc(cc1)ccc1NC(CSC(NC(C)=C(C1c2ccco2)C(OCC=C)=O)=C1C#N)=O

InChI

InChI=1S/C25H25N3O5S/c1-4-12-33-25(30)22-16(3)27-24(19(14-26)23(22)20-7-6-13-32-20)34-15-21(29)28-17-8-10-18(11-9-17)31-5-2/h4,6-11,13,23,27H,1,5,12,15H2,2-3H3,(H,28,29)/t23-/m1/s1

InChI Key

MPAFZMQKLTXAFG-HSZRJFAPSA-N

MDL Number (MFCD)

MFCD03000076

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

479.56

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.956

Distribution Coefficient, logD

1.090

Water Solubility, LogSw

-3.91

Polar Surface Area

86.730

Acid Dissociation Constant (pKa)

4.53

Base Dissociation Constant (pKb)

3.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.00

4296-0551 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 4296-0551 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4296-0551?
Check Price and Availability of 4296-0551, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4296-0551 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4296-0551
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4296-0551
  • 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 4296-0551 available by request