E961-1052 Screening compound: 2-{6-benzyl-1-ethyl-3-methyl-5,7-dioxo-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}-N-ethyl-N-(3-methylphenyl)acetamide

E961-1052 Screening compound: 2-{6-benzyl-1-ethyl-3-methyl-5,7-dioxo-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}-N-ethyl-N-(3-methylphenyl)acetamide
E961-1052 Screening compound: 2-{6-benzyl-1-ethyl-3-methyl-5,7-dioxo-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}-N-ethyl-N-(3-methylphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E961-1052
2-{6-benzyl-1-ethyl-3-methyl-5,7-dioxo-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}-N-ethyl-N-(3-methylphenyl)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

E961-1052

Molecular Formula

C26H29N5O3 (C26 H29 N5 O3)

Compound Name

2-{6-benzyl-1-ethyl-3-methyl-5,7-dioxo-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}-N-ethyl-N-(3-methylphenyl)acetamide

IUPAC name

2-{6-benzyl-1-ethyl-3-methyl-57-dioxo-1H4H5H6H7H-pyrazolo[43-d]pyrimidin-4-yl}-N-ethyl-N-(3-methylphenyl)acetamide

SMILES

CCN(C(CN(c1c(C(N2Cc3ccccc3)=O)n(CC)nc1C)C2=O)=O)c1cc(C)ccc1

InChI

InChI=1S/C26H29N5O3/c1-5-28(21-14-10-11-18(3)15-21)22(32)17-29-23-19(4)27-31(6-2)24(23)25(33)30(26(29)34)16-20-12-8-7-9-13-20/h7-15H,5-6,16-17H2,1-4H3

InChI Key

GGSUOIHINDEKAB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27094844

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

459.55

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.468

Distribution Coefficient, logD

3.468

Water Solubility, LogSw

-3.64

Polar Surface Area

61.435

Acid Dissociation Constant (pKa)

22.23

Base Dissociation Constant (pKb)

-0.34

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

30.80

E961-1052 in Drug Discovery

Included in Screening Libraries

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
  • 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 E961-1052 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E961-1052?
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What is the minimum amount of E961-1052 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E961-1052
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E961-1052
  • 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 E961-1052 available by request