2786-4452 Screening compound: 2-phenoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

2786-4452 Screening compound: 2-phenoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate
2786-4452 Screening compound: 2-phenoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound 2786-4452
2-phenoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-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

2786-4452

Molecular Formula

C33H31BrClNO6 (C33 H31 BrClNO6)

Compound Name

2-phenoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-1,4,5,6,7,8-hexahydroquinoline-3-carboxylate

IUPAC name

2-phenoxyethyl 4-(3-bromo-5-ethoxy-4-hydroxyphenyl)-7-(4-chlorophenyl)-2-methyl-5-oxo-145678-hexahydroquinoline-3-carboxylate

SMILES

CCOc1cc(C2C(C(CC(C3)c(cc4)ccc4Cl)=O)=C3NC(C)=C2C(OCCOc2ccccc2)=O)cc(Br)c1O

InChI

InChI=1S/C33H31BrClNO6/c1-3-40-28-18-22(15-25(34)32(28)38)30-29(33(39)42-14-13-41-24-7-5-4-6-8-24)19(2)36-26-16-21(17-27(37)31(26)30)20-9-11-23(35)12-10-20/h4-12,15,18,21,30,36,38H,3,13-14,16-17H2,1-2H3

InChI Key

MBTWBXNHEUVLFF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01823604

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

652.97

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

7.321

Distribution Coefficient, logD

2.841

Water Solubility, LogSw

-6.13

Polar Surface Area

74.533

Acid Dissociation Constant (pKa)

2.92

Base Dissociation Constant (pKb)

-2.70

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

27.30

2786-4452 in Drug Discovery

Included in Screening Libraries

MCL1 Targeted Library (12200 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 2786-4452 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2786-4452?
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What is the minimum amount of 2786-4452 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2786-4452
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2786-4452
  • 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 2786-4452 available by request