3948-1182 Screening compound: (6Z)-6-({4-[2-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl}methylidene)-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

3948-1182 Screening compound: (6Z)-6-({4-[2-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl}methylidene)-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
3948-1182 Screening compound: (6Z)-6-({4-[2-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl}methylidene)-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 3948-1182
(6Z)-6-({4-[2-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl}methylidene)-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

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

3948-1182

Molecular Formula

C29H29F3N4O4S (C29 H29 F3 N4 O4 S)

Compound Name

(6Z)-6-({4-[2-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl}methylidene)-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

IUPAC name

(6Z)-6-({4-[2-(4-cyclohexylphenoxy)ethoxy]-3-ethoxyphenyl}methylidene)-5-imino-2-(trifluoromethyl)-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

CCOc(cc(/C=C(/C(N1N=C(C(F)(F)F)SC1=N1)=N)\C1=O)cc1)c1OCCOc1ccc(C2CCCCC2)cc1

InChI

InChI=1S/C29H29F3N4O4S/c1-2-38-24-17-18(16-22-25(33)36-28(34-26(22)37)41-27(35-36)29(30,31)32)8-13-23(24)40-15-14-39-21-11-9-20(10-12-21)19-6-4-3-5-7-19/h8-13,16-17,19,33H,2-7,14-15H2,1H3

InChI Key

NSAQRWANASRJTB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14709376

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

586.64

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

5.846

Distribution Coefficient, logD

4.658

Water Solubility, LogSw

-5.36

Polar Surface Area

76.800

Acid Dissociation Constant (pKa)

24.51

Base Dissociation Constant (pKb)

8.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

37.90

3948-1182 in Drug Discovery

Included in Screening Libraries

Lipid Metabolism Library (9174 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • 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 3948-1182 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3948-1182?
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What is the minimum amount of 3948-1182 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3948-1182
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3948-1182
  • 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 3948-1182 available by request