E961-0987 Screening compound: 3-({6-benzyl-1-ethyl-3-methyl-5,7-dioxo-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}methyl)-4-methoxybenzaldehyde

E961-0987 Screening compound: 3-({6-benzyl-1-ethyl-3-methyl-5,7-dioxo-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}methyl)-4-methoxybenzaldehyde
E961-0987 Screening compound: 3-({6-benzyl-1-ethyl-3-methyl-5,7-dioxo-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}methyl)-4-methoxybenzaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound E961-0987
3-({6-benzyl-1-ethyl-3-methyl-5,7-dioxo-1H,4H,5H,6H,7H-pyrazolo[4,3-d]pyrimidin-4-yl}methyl)-4-methoxybenzaldehyde

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

E961-0987

Molecular Formula

C24H24N4O4 (C24 H24 N4 O4)

Compound Name

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

IUPAC name

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

SMILES

CCn1nc(C)c(N(Cc(cc(C=O)cc2)c2OC)C(N2Cc3ccccc3)=O)c1C2=O

InChI

InChI=1S/C24H24N4O4/c1-4-28-22-21(16(2)25-28)26(14-19-12-18(15-29)10-11-20(19)32-3)24(31)27(23(22)30)13-17-8-6-5-7-9-17/h5-12,15H,4,13-14H2,1-3H3

InChI Key

FTSZERZAVXPSJR-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27094793

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.941

Distribution Coefficient, logD

2.941

Water Solubility, LogSw

-3.12

Polar Surface Area

68.133

Acid Dissociation Constant (pKa)

28.23

Base Dissociation Constant (pKb)

-2.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

E961-0987 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with E961-0987 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E961-0987?
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What is the minimum amount of E961-0987 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E961-0987
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E961-0987
  • 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 E961-0987 available by request