8008-8039 Screening compound: 4-[3-(methylsulfanyl)anilino]-4-oxobutanoic acid

8008-8039 Screening compound: 4-[3-(methylsulfanyl)anilino]-4-oxobutanoic acid
8008-8039 Screening compound: 4-[3-(methylsulfanyl)anilino]-4-oxobutanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8008-8039
4-[3-(methylsulfanyl)anilino]-4-oxobutanoic 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

8008-8039

Molecular Formula

C11H13NO3S (C11 H13 NO3 S)

Compound Name

4-[3-(methylsulfanyl)anilino]-4-oxobutanoic acid

IUPAC name

3-{[3-(methylsulfanyl)phenyl]carbamoyl}propanoic acid

SMILES

CSc1cc(NC(CCC(O)=O)=O)ccc1

InChI

InChI=1S/C11H13NO3S/c1-16-9-4-2-3-8(7-9)12-10(13)5-6-11(14)15/h2-4,7H,5-6H2,1H3,(H,12,13)(H,14,15)

InChI Key

UBMWDGPGGWBZJN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01175737

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

239.3

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

1.251

Distribution Coefficient, logD

-1.699

Water Solubility, LogSw

-2.15

Polar Surface Area

51.772

Acid Dissociation Constant (pKa)

4.45

Base Dissociation Constant (pKb)

1.72

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.27

8008-8039 in Drug Discovery

Included in Screening Libraries

STING Agonist Library (5895 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 8008-8039 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8008-8039?
Check Price and Availability of 8008-8039, 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 8008-8039 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8008-8039
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8008-8039
  • 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 8008-8039 available by request