E596-0741 Screening compound: N~1~-(1-benzyl-4-piperidyl)-4-(5-oxo-4-propyl-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide

E596-0741 Screening compound: N~1~-(1-benzyl-4-piperidyl)-4-(5-oxo-4-propyl-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide
E596-0741 Screening compound: N~1~-(1-benzyl-4-piperidyl)-4-(5-oxo-4-propyl-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E596-0741
N~1~-(1-benzyl-4-piperidyl)-4-(5-oxo-4-propyl-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide

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

E596-0741

Molecular Formula

C26H32N6O2S (C26 H32 N6 O2 S)

Compound Name

N~1~-(1-benzyl-4-piperidyl)-4-(5-oxo-4-propyl-4,5-dihydrothieno[2,3-e][1,2,4]triazolo[4,3-a]pyrimidin-1-yl)butanamide

IUPAC name

N-(1-benzylpiperidin-4-yl)-4-{7-oxo-8-propyl-5-thia-181011-tetraazatricyclo[7.3.0.0^{26}]dodeca-2(6)3911-tetraen-12-yl}butanamide

SMILES

CCCN(c1nnc(CCCC(NC2CCN(Cc3ccccc3)CC2)=O)n1-c1c2scc1)C2=O

InChI

InChI=1S/C26H32N6O2S/c1-2-14-31-25(34)24-21(13-17-35-24)32-22(28-29-26(31)32)9-6-10-23(33)27-20-11-15-30(16-12-20)18-19-7-4-3-5-8-19/h3-5,7-8,13,17,20H,2,6,9-12,14-16,18H2,1H3,(H,27,33)

InChI Key

URAKVVRTAHFOJE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14902288

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.65

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.716

Distribution Coefficient, logD

1.158

Water Solubility, LogSw

-3.04

Polar Surface Area

68.712

Acid Dissociation Constant (pKa)

16.14

Base Dissociation Constant (pKb)

8.95

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

46.20

E596-0741 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

CNS Targets (44014 compounds)

Protein-Protein Interaction Library (218420 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system
  • Immune system
Mechanism of action:
  • PPI modulators
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E596-0741 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E596-0741?
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What is the minimum amount of E596-0741 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E596-0741
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E596-0741
  • 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 E596-0741 available by request