E136-1797 Screening compound: 2-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxo-N-[5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl]acetamide

E136-1797 Screening compound: 2-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxo-N-[5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl]acetamide
E136-1797 Screening compound: 2-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxo-N-[5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E136-1797
2-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxo-N-[5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl]acetamide

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

E136-1797

Molecular Formula

C21H16FN5O2S (C21 H16 FN5 O2 S)

Compound Name

2-[1-(2-fluorophenyl)-2,5-dimethyl-1H-pyrrol-3-yl]-2-oxo-N-[5-(pyridin-4-yl)-1,3,4-thiadiazol-2-yl]acetamide

IUPAC name

2-[1-(2-fluorophenyl)-25-dimethyl-1H-pyrrol-3-yl]-2-oxo-N-[5-(pyridin-4-yl)-134-thiadiazol-2-yl]acetamide

SMILES

Cc1cc(C(C(Nc2nnc(-c3ccncc3)s2)=O)=O)c(C)n1-c(cccc1)c1F

InChI

InChI=1S/C21H16FN5O2S/c1-12-11-15(13(2)27(12)17-6-4-3-5-16(17)22)18(28)19(29)24-21-26-25-20(30-21)14-7-9-23-10-8-14/h3-11H,1-2H3,(H,24,26,29)

InChI Key

MPYIEGROOUQEFL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14841321

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

421.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.350

Distribution Coefficient, logD

3.336

Water Solubility, LogSw

-3.86

Polar Surface Area

72.134

Acid Dissociation Constant (pKa)

8.93

Base Dissociation Constant (pKb)

5.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

9.50

E136-1797 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Aurora A-B Kinases Targeted Library (9426 compounds)

Covalent Inhibitors Library (7986 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • Kinases
Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with E136-1797 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E136-1797?
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What is the minimum amount of E136-1797 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E136-1797
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E136-1797
  • 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 E136-1797 available by request