E157-4091 Screening compound: N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-phenylbutanamide

E157-4091 Screening compound: N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-phenylbutanamide
E157-4091 Screening compound: N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-phenylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E157-4091
N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-phenylbutanamide

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

E157-4091

Molecular Formula

C20H19N5O2S (C20 H19 N5 O2 S)

Compound Name

N-[3-(4-methoxyphenyl)-[1,2,4]triazolo[3,4-b][1,3,4]thiadiazol-6-yl]-2-phenylbutanamide

IUPAC name

N-[3-(4-methoxyphenyl)-[124]triazolo[34-b][134]thiadiazol-6-yl]-2-phenylbutanamide

SMILES

CCC(C(Nc(s1)nn2c1nnc2-c(cc1)ccc1OC)=O)c1ccccc1

InChI

InChI=1S/C20H19N5O2S/c1-3-16(13-7-5-4-6-8-13)18(26)21-19-24-25-17(22-23-20(25)28-19)14-9-11-15(27-2)12-10-14/h4-12,16H,3H2,1-2H3,(H,21,24,26)/t16-/m1/s1

InChI Key

LQKOIUJGBQQBFM-MRXNPFEDSA-N

MDL Number (MFCD)

MFCD14843908

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.47

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.231

Distribution Coefficient, logD

4.221

Water Solubility, LogSw

-4.20

Polar Surface Area

64.669

Acid Dissociation Constant (pKa)

9.02

Base Dissociation Constant (pKb)

0.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

20.00

E157-4091 in Drug Discovery

Included in Screening Libraries

Indoleamine 2,3-dioxygenase 1 Focused Library (5816 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Female
  • Hemic and lymphatic
  • Metabolic
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with E157-4091 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E157-4091?
Check Price and Availability of E157-4091, 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 E157-4091 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E157-4091
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E157-4091
  • 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 E157-4091 available by request