V004-5459 Screening compound: 3-(2-chloro-5-methylphenoxy)-8-(4-{[(3,4-dimethylphenyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octane

V004-5459 Screening compound: 3-(2-chloro-5-methylphenoxy)-8-(4-{[(3,4-dimethylphenyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octane
V004-5459 Screening compound: 3-(2-chloro-5-methylphenoxy)-8-(4-{[(3,4-dimethylphenyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octane alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-5459
3-(2-chloro-5-methylphenoxy)-8-(4-{[(3,4-dimethylphenyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octane

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

V004-5459

Molecular Formula

C30H32ClNO2S (C30 H32 ClNO2 S)

Compound Name

3-(2-chloro-5-methylphenoxy)-8-(4-{[(3,4-dimethylphenyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octane

IUPAC name

3-(2-chloro-5-methylphenoxy)-8-(4-{[(34-dimethylphenyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octane

SMILES

Cc(cc1)cc(OC(CC2CC3)CC3N2C(c2ccc(CSc3cc(C)c(C)cc3)cc2)=O)c1Cl

InChI

InChI=1S/C30H32ClNO2S/c1-19-4-13-28(31)29(14-19)34-26-16-24-10-11-25(17-26)32(24)30(33)23-8-6-22(7-9-23)18-35-27-12-5-20(2)21(3)15-27/h4-9,12-15,24-26H,10-11,16-18H2,1-3H3

InChI Key

GHCOSLBRVMQXJX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19945509

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

506.11

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

5.932

Distribution Coefficient, logD

5.932

Water Solubility, LogSw

-6.11

Polar Surface Area

21.835

Acid Dissociation Constant (pKa)

23.88

Base Dissociation Constant (pKb)

-6.36

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.70

V004-5459 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with V004-5459 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-5459?
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What is the minimum amount of V004-5459 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-5459
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-5459
  • 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 V004-5459 available by request