E017-0836 Screening compound: N-{2-[4-(methylsulfanyl)phenyl]ethyl}-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

E017-0836 Screening compound: N-{2-[4-(methylsulfanyl)phenyl]ethyl}-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide
E017-0836 Screening compound: N-{2-[4-(methylsulfanyl)phenyl]ethyl}-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E017-0836
N-{2-[4-(methylsulfanyl)phenyl]ethyl}-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

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

E017-0836

Molecular Formula

C20H25N5O2S2 (C20 H25 N5 O2 S2)

Compound Name

N-{2-[4-(methylsulfanyl)phenyl]ethyl}-1-[5-(2-oxopyrrolidin-1-yl)-1,3,4-thiadiazol-2-yl]pyrrolidine-2-carboxamide

IUPAC name

N-{2-[4-(methylsulfanyl)phenyl]ethyl}-1-[5-(2-oxopyrrolidin-1-yl)-134-thiadiazol-2-yl]pyrrolidine-2-carboxamide

SMILES

CSc1ccc(CCNC(C(CCC2)N2c2nnc(N(CCC3)C3=O)s2)=O)cc1

InChI

InChI=1S/C20H25N5O2S2/c1-28-15-8-6-14(7-9-15)10-11-21-18(27)16-4-2-12-24(16)19-22-23-20(29-19)25-13-3-5-17(25)26/h6-9,16H,2-5,10-13H2,1H3,(H,21,27)/t16-/m0/s1

InChI Key

QGUKBJZZDDKSBZ-INIZCTEOSA-N

MDL Number (MFCD)

MFCD14839083

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

431.58

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.721

Distribution Coefficient, logD

2.721

Water Solubility, LogSw

-3.18

Polar Surface Area

67.956

Acid Dissociation Constant (pKa)

13.56

Base Dissociation Constant (pKb)

0.17

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

E017-0836 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

PI3K-Targeted Library (17255 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with E017-0836 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E017-0836?
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What is the minimum amount of E017-0836 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E017-0836
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E017-0836
  • 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 E017-0836 available by request