3948-1114 Screening compound: (6Z)-6-({1-[2-(4-cyclohexylphenoxy)ethyl]-1H-indol-3-yl}methylidene)-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one

3948-1114 Screening compound: (6Z)-6-({1-[2-(4-cyclohexylphenoxy)ethyl]-1H-indol-3-yl}methylidene)-5-imino-2-(trifluoromethyl)-5H,6H,7H-[1,3,4]thiadiazolo[3,2-a]pyrimidin-7-one
3948-1114 Screening compound: (6Z)-6-({1-[2-(4-cyclohexylphenoxy)ethyl]-1H-indol-3-yl}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 3948-1114
(6Z)-6-({1-[2-(4-cyclohexylphenoxy)ethyl]-1H-indol-3-yl}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

3948-1114

Molecular Formula

C29H26F3N5O2S (C29 H26 F3 N5 O2 S)

Compound Name

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

IUPAC name

(6Z)-6-({1-[2-(4-cyclohexylphenoxy)ethyl]-1H-indol-3-yl}methylidene)-5-imino-2-(trifluoromethyl)-5H6H7H-[134]thiadiazolo[32-a]pyrimidin-7-one

SMILES

N=C(/C1=C/c2cn(CCOc3ccc(C4CCCCC4)cc3)c3c2cccc3)N2N=C(C(F)(F)F)SC2=NC1=O

InChI

InChI=1S/C29H26F3N5O2S/c30-29(31,32)27-35-37-25(33)23(26(38)34-28(37)40-27)16-20-17-36(24-9-5-4-8-22(20)24)14-15-39-21-12-10-19(11-13-21)18-6-2-1-3-7-18/h4-5,8-13,16-18,33H,1-3,6-7,14-15H2

InChI Key

UQLMBISHVBILAT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14709373

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

565.62

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.291

Distribution Coefficient, logD

5.102

Water Solubility, LogSw

-5.94

Polar Surface Area

64.068

Acid Dissociation Constant (pKa)

24.51

Base Dissociation Constant (pKb)

8.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.00

3948-1114 in Drug Discovery

Included in Screening Libraries

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

Lipid Metabolism Library (9174 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cardiovascular
  • Metabolic

References: we are preparing a list of scientific research reports with 3948-1114 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3948-1114?
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What is the minimum amount of 3948-1114 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3948-1114
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3948-1114
  • 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 3948-1114 available by request