8012-5149 Screening compound: butyl 4-(2-{[(phenylcarbamoyl)methyl]sulfanyl}acetamido)benzoate

8012-5149 Screening compound: butyl 4-(2-{[(phenylcarbamoyl)methyl]sulfanyl}acetamido)benzoate
8012-5149 Screening compound: butyl 4-(2-{[(phenylcarbamoyl)methyl]sulfanyl}acetamido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8012-5149
butyl 4-(2-{[(phenylcarbamoyl)methyl]sulfanyl}acetamido)benzoate

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

8012-5149

Molecular Formula

C21H24N2O4S (C21 H24 N2 O4 S)

Compound Name

butyl 4-(2-{[(phenylcarbamoyl)methyl]sulfanyl}acetamido)benzoate

IUPAC name

butyl 4-(2-{[(phenylcarbamoyl)methyl]sulfanyl}acetamido)benzoate

SMILES

CCCCOC(c(cc1)ccc1NC(CSCC(Nc1ccccc1)=O)=O)=O

InChI

InChI=1S/C21H24N2O4S/c1-2-3-13-27-21(26)16-9-11-18(12-10-16)23-20(25)15-28-14-19(24)22-17-7-5-4-6-8-17/h4-12H,2-3,13-15H2,1H3,(H,22,24)(H,23,25)

InChI Key

HVTXTIHYIVCDIR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD00692889

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

400.5

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

13.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.621

Distribution Coefficient, logD

4.621

Water Solubility, LogSw

-4.40

Polar Surface Area

67.313

Acid Dissociation Constant (pKa)

11.09

Base Dissociation Constant (pKb)

-0.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.60

8012-5149 in Drug Discovery

Included in Screening Libraries

Anti-infective Library (19449 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Others
  • Phosphatases
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 8012-5149 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8012-5149?
Check Price and Availability of 8012-5149, 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 8012-5149 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8012-5149
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8012-5149
  • 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 8012-5149 available by request