E596-0971 Screening compound: 4-isopentyl-1-[4-oxo-4-(1-pyrrolidinyl)butyl]thieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

E596-0971 Screening compound: 4-isopentyl-1-[4-oxo-4-(1-pyrrolidinyl)butyl]thieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one
E596-0971 Screening compound: 4-isopentyl-1-[4-oxo-4-(1-pyrrolidinyl)butyl]thieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E596-0971
4-isopentyl-1-[4-oxo-4-(1-pyrrolidinyl)butyl]thieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-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

E596-0971

Molecular Formula

C20H27N5O2S (C20 H27 N5 O2 S)

Compound Name

4-isopentyl-1-[4-oxo-4-(1-pyrrolidinyl)butyl]thieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-5(4H)-one

IUPAC name

8-(3-methylbutyl)-12-[4-oxo-4-(pyrrolidin-1-yl)butyl]-5-thia-181011-tetraazatricyclo[7.3.0.0^{26}]dodeca-2(6)3911-tetraen-7-one

SMILES

CC(C)CCN(c1nnc(CCCC(N2CCCC2)=O)n1-c1c2scc1)C2=O

InChI

InChI=1S/C20H27N5O2S/c1-14(2)8-12-24-19(27)18-15(9-13-28-18)25-16(21-22-20(24)25)6-5-7-17(26)23-10-3-4-11-23/h9,13-14H,3-8,10-12H2,1-2H3

InChI Key

GQNVOYVOKNTJBI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14902389

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.743

Distribution Coefficient, logD

2.743

Water Solubility, LogSw

-3.15

Polar Surface Area

57.733

Acid Dissociation Constant (pKa)

23.54

Base Dissociation Constant (pKb)

-1.65

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

60.00

E596-0971 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Therapeutical areas:
  • Immune system

References: we are preparing a list of scientific research reports with E596-0971 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E596-0971?
Check Price and Availability of E596-0971, 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 E596-0971 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E596-0971
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E596-0971
  • 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 E596-0971 available by request