D041-0043 Screening compound: 3-[4-(4-methoxyphenyl)-2-[2-(phenylsulfanyl)acetamido]-1,3-thiazol-5-yl]propanoic acid

D041-0043 Screening compound: 3-[4-(4-methoxyphenyl)-2-[2-(phenylsulfanyl)acetamido]-1,3-thiazol-5-yl]propanoic acid
D041-0043 Screening compound: 3-[4-(4-methoxyphenyl)-2-[2-(phenylsulfanyl)acetamido]-1,3-thiazol-5-yl]propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound D041-0043
3-[4-(4-methoxyphenyl)-2-[2-(phenylsulfanyl)acetamido]-1,3-thiazol-5-yl]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

D041-0043

Molecular Formula

C21H20N2O4S2 (C21 H20 N2 O4 S2)

Compound Name

3-[4-(4-methoxyphenyl)-2-[2-(phenylsulfanyl)acetamido]-1,3-thiazol-5-yl]propanoic acid

IUPAC name

3-[4-(4-methoxyphenyl)-2-[2-(phenylsulfanyl)acetamido]-13-thiazol-5-yl]propanoic acid

SMILES

COc(cc1)ccc1-c1c(CCC(O)=O)sc(NC(CSc2ccccc2)=O)n1

InChI

InChI=1S/C21H20N2O4S2/c1-27-15-9-7-14(8-10-15)20-17(11-12-19(25)26)29-21(23-20)22-18(24)13-28-16-5-3-2-4-6-16/h2-10H,11-13H2,1H3,(H,25,26)(H,22,23,24)

InChI Key

GFDKNYCEZBCNLK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03150904

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

428.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.169

Distribution Coefficient, logD

1.342

Water Solubility, LogSw

-4.13

Polar Surface Area

69.589

Acid Dissociation Constant (pKa)

4.57

Base Dissociation Constant (pKb)

-1.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

D041-0043 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Eccentric PPI Library (11937 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Epigenetics Focused Set (26518 compounds)

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

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases

References: we are preparing a list of scientific research reports with D041-0043 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D041-0043?
Check Price and Availability of D041-0043, 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 D041-0043 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D041-0043
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D041-0043
  • 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 D041-0043 available by request