4104-0019 Screening compound: 2-(4-methoxyphenyl)-2-oxoethyl 2-[(adamantan-1-yl)formamido]-4-(methylsulfanyl)butanoate

4104-0019 Screening compound: 2-(4-methoxyphenyl)-2-oxoethyl 2-[(adamantan-1-yl)formamido]-4-(methylsulfanyl)butanoate
4104-0019 Screening compound: 2-(4-methoxyphenyl)-2-oxoethyl 2-[(adamantan-1-yl)formamido]-4-(methylsulfanyl)butanoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 4104-0019
2-(4-methoxyphenyl)-2-oxoethyl 2-[(adamantan-1-yl)formamido]-4-(methylsulfanyl)butanoate

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

4104-0019

Molecular Formula

C25H33NO5S (C25 H33 NO5 S)

Compound Name

2-(4-methoxyphenyl)-2-oxoethyl 2-[(adamantan-1-yl)formamido]-4-(methylsulfanyl)butanoate

IUPAC name

2-(4-methoxyphenyl)-2-oxoethyl 2-[(adamantan-1-yl)formamido]-4-(methylsulfanyl)butanoate

SMILES

COc(cc1)ccc1C(COC(C(CCSC)NC(C1(CC(C2)C3)CC3CC2C1)=O)=O)=O

InChI

InChI=1S/C25H33NO5S/c1-30-20-5-3-19(4-6-20)22(27)15-31-23(28)21(7-8-32-2)26-24(29)25-12-16-9-17(13-25)11-18(10-16)14-25/h3-6,16-18,21H,7-15H2,1-2H3,(H,26,29)/t16?,17?,18?,21-,25?/m0/s1

InChI Key

DYYVOXMLWSMPPI-ZNWBTVJYSA-N

MDL Number (MFCD)

MFCD02932301

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.61

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.448

Distribution Coefficient, logD

4.448

Water Solubility, LogSw

-4.39

Polar Surface Area

66.235

Acid Dissociation Constant (pKa)

13.28

Base Dissociation Constant (pKb)

-1.51

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

64.00

4104-0019 in Drug Discovery

Included in Screening Libraries

GABA Library (7115 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Eye
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • GPCR
  • Ion Channels
  • Phosphatases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with 4104-0019 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4104-0019?
Check Price and Availability of 4104-0019, 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 4104-0019 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4104-0019
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4104-0019
  • 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 4104-0019 available by request