E960-1135 Screening compound: 3-[({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)methyl]-4-methoxybenzaldehyde

E960-1135 Screening compound: 3-[({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)methyl]-4-methoxybenzaldehyde
E960-1135 Screening compound: 3-[({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)methyl]-4-methoxybenzaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound E960-1135
3-[({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)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

E960-1135

Molecular Formula

C25H24N4O5S (C25 H24 N4 O5 S)

Compound Name

3-[({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)methyl]-4-methoxybenzaldehyde

IUPAC name

3-[({6-[(2H-13-benzodioxol-5-yl)methyl]-1-ethyl-3-methyl-7-oxo-1H6H7H-pyrazolo[43-d]pyrimidin-5-yl}sulfanyl)methyl]-4-methoxybenzaldehyde

SMILES

CCn1nc(C)c(N=C(N2Cc(cc3)cc4c3OCO4)SCc(cc(C=O)cc3)c3OC)c1C2=O

InChI

InChI=1S/C25H24N4O5S/c1-4-29-23-22(15(2)27-29)26-25(35-13-18-9-17(12-30)6-7-19(18)32-3)28(24(23)31)11-16-5-8-20-21(10-16)34-14-33-20/h5-10,12H,4,11,13-14H2,1-3H3

InChI Key

XZKZJJPXZXMMRU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27094481

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

492.56

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.335

Distribution Coefficient, logD

3.335

Water Solubility, LogSw

-3.48

Polar Surface Area

76.343

Acid Dissociation Constant (pKa)

29.70

Base Dissociation Constant (pKb)

0.92

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

28.00

E960-1135 in Drug Discovery

Included in Screening Libraries

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

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 E960-1135 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E960-1135?
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What is the minimum amount of E960-1135 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E960-1135
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E960-1135
  • 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 E960-1135 available by request