4488-2005 Screening compound: 3-[(6-tert-butyl-3-{[2-(trifluoromethyl)phenyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]propanoic acid

4488-2005 Screening compound: 3-[(6-tert-butyl-3-{[2-(trifluoromethyl)phenyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]propanoic acid
4488-2005 Screening compound: 3-[(6-tert-butyl-3-{[2-(trifluoromethyl)phenyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 4488-2005
3-[(6-tert-butyl-3-{[2-(trifluoromethyl)phenyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]propanoic acid

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

4488-2005

Molecular Formula

C24H27F3N2O4S (C24 H27 F3 N2 O4 S)

Compound Name

3-[(6-tert-butyl-3-{[2-(trifluoromethyl)phenyl]carbamoyl}-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)carbamoyl]propanoic acid

IUPAC name

3-[(6-tert-butyl-3-{[2-(trifluoromethyl)phenyl]carbamoyl}-4567-tetrahydro-1-benzothiophen-2-yl)carbamoyl]propanoic acid

SMILES

CC(C)(C)C(CC1)Cc2c1c(C(Nc1c(C(F)(F)F)cccc1)=O)c(NC(CCC(O)=O)=O)s2

InChI

InChI=1S/C24H27F3N2O4S/c1-23(2,3)13-8-9-14-17(12-13)34-22(29-18(30)10-11-19(31)32)20(14)21(33)28-16-7-5-4-6-15(16)24(25,26)27/h4-7,13H,8-12H2,1-3H3,(H,28,33)(H,29,30)(H,31,32)/t13-/m1/s1

InChI Key

UKSQKFQRBFZICP-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD02920322

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.055

Distribution Coefficient, logD

2.105

Water Solubility, LogSw

-4.55

Polar Surface Area

73.880

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

-4.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

45.80

4488-2005 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Antiviral Library (67538 compounds)

Lipid Metabolism Library (9174 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 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

Structure:
  • 3D
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cardiovascular
  • Metabolic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 4488-2005 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4488-2005?
Check Price and Availability of 4488-2005, 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 4488-2005 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4488-2005
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4488-2005
  • 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 4488-2005 available by request