5400-0853 Screening compound: 4-(2-{[1-(2,4-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)benzene-1-sulfonamide

5400-0853 Screening compound: 4-(2-{[1-(2,4-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)benzene-1-sulfonamide
5400-0853 Screening compound: 4-(2-{[1-(2,4-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)benzene-1-sulfonamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 5400-0853
4-(2-{[1-(2,4-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)benzene-1-sulfonamide

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

5400-0853

Molecular Formula

C21H22N6O2S (C21 H22 N6 O2 S)

Compound Name

4-(2-{[1-(2,4-dimethylphenyl)-1H-pyrazolo[3,4-d]pyrimidin-4-yl]amino}ethyl)benzene-1-sulfonamide

IUPAC name

4-(2-{[1-(24-dimethylphenyl)-1H-pyrazolo[34-d]pyrimidin-4-yl]amino}ethyl)benzene-1-sulfonamide

SMILES

Cc(cc1)cc(C)c1-n1ncc2c1ncnc2NCCc(cc1)ccc1S(N)(=O)=O

InChI

InChI=1S/C21H22N6O2S/c1-14-3-8-19(15(2)11-14)27-21-18(12-26-27)20(24-13-25-21)23-10-9-16-4-6-17(7-5-16)30(22,28)29/h3-8,11-13H,9-10H2,1-2H3,(H2,22,28,29)(H,23,24,25)

InChI Key

XJTLMVSLPCQPJW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03132016

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

422.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.456

Distribution Coefficient, logD

3.454

Water Solubility, LogSw

-3.91

Polar Surface Area

95.493

Acid Dissociation Constant (pKa)

10.18

Base Dissociation Constant (pKb)

4.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

5400-0853 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

Anticancer Library (62698 compounds)

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

Carbonic Anhydrase II Library (4939 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Immune system
  • Cancer
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5400-0853 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5400-0853?
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What is the minimum amount of 5400-0853 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5400-0853
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5400-0853
  • 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 5400-0853 available by request