E540-0758 Screening compound: 3-({[1-(3-fluorophenyl)-3,4-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl]oxy}methyl)-4,5-dimethylthiophene-2-carbaldehyde

E540-0758 Screening compound: 3-({[1-(3-fluorophenyl)-3,4-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl]oxy}methyl)-4,5-dimethylthiophene-2-carbaldehyde
E540-0758 Screening compound: 3-({[1-(3-fluorophenyl)-3,4-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl]oxy}methyl)-4,5-dimethylthiophene-2-carbaldehyde alternative view

Chemical Structure Depiction of ChemDiv screening compound E540-0758
3-({[1-(3-fluorophenyl)-3,4-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl]oxy}methyl)-4,5-dimethylthiophene-2-carbaldehyde

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

E540-0758

Molecular Formula

C22H20FN3O2S (C22 H20 FN3 O2 S)

Compound Name

3-({[1-(3-fluorophenyl)-3,4-dimethyl-1H-pyrazolo[3,4-b]pyridin-6-yl]oxy}methyl)-4,5-dimethylthiophene-2-carbaldehyde

IUPAC name

3-({[1-(3-fluorophenyl)-34-dimethyl-1H-pyrazolo[34-b]pyridin-6-yl]oxy}methyl)-45-dimethylthiophene-2-carbaldehyde

SMILES

Cc1c(C)sc(C=O)c1COc1nc(n(-c2cc(F)ccc2)nc2C)c2c(C)c1

InChI

InChI=1S/C22H20FN3O2S/c1-12-8-20(28-11-18-13(2)15(4)29-19(18)10-27)24-22-21(12)14(3)25-26(22)17-7-5-6-16(23)9-17/h5-10H,11H2,1-4H3

InChI Key

NCOWDDWZDAFCQX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27600080

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.425

Distribution Coefficient, logD

5.425

Water Solubility, LogSw

-5.70

Polar Surface Area

45.940

Acid Dissociation Constant (pKa)

23.80

Base Dissociation Constant (pKb)

0.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

22.70

E540-0758 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 E540-0758 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E540-0758?
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What is the minimum amount of E540-0758 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E540-0758
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E540-0758
  • 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 E540-0758 available by request