E960-1117 Screening compound: 2-({6-[(2H-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-methyl-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}sulfanyl)-N-benzylacetamide

E960-1117 Screening compound: 2-({6-[(2H-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-methyl-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}sulfanyl)-N-benzylacetamide
E960-1117 Screening compound: 2-({6-[(2H-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-methyl-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}sulfanyl)-N-benzylacetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E960-1117
2-({6-[(2H-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-methyl-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}sulfanyl)-N-benzylacetamide

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

E960-1117

Molecular Formula

C25H25N5O4S (C25 H25 N5 O4 S)

Compound Name

2-({6-[(2H-1,3-benzodioxol-5-yl)methyl]-1-ethyl-3-methyl-7-oxo-1H,6H,7H-pyrazolo[4,3-d]pyrimidin-5-yl}sulfanyl)-N-benzylacetamide

IUPAC name

2-({6-[(2H-13-benzodioxol-5-yl)methyl]-1-ethyl-3-methyl-7-oxo-1H6H7H-pyrazolo[43-d]pyrimidin-5-yl}sulfanyl)-N-benzylacetamide

SMILES

CCn1nc(C)c(N=C(N2Cc(cc3)cc4c3OCO4)SCC(NCc3ccccc3)=O)c1C2=O

InChI

InChI=1S/C25H25N5O4S/c1-3-30-23-22(16(2)28-30)27-25(35-14-21(31)26-12-17-7-5-4-6-8-17)29(24(23)32)13-18-9-10-19-20(11-18)34-15-33-19/h4-11H,3,12-15H2,1-2H3,(H,26,31)

InChI Key

FVZMYGWHGJJEJH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27094464

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

491.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.806

Distribution Coefficient, logD

2.806

Water Solubility, LogSw

-3.23

Polar Surface Area

79.025

Acid Dissociation Constant (pKa)

13.51

Base Dissociation Constant (pKb)

1.32

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

E960-1117 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with E960-1117 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E960-1117?
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What is the minimum amount of E960-1117 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E960-1117
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E960-1117
  • 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 E960-1117 available by request