K898-0272 Screening compound: 2-{[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(1-pyrrolidinyl)-1-ethanone

K898-0272 Screening compound: 2-{[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(1-pyrrolidinyl)-1-ethanone
K898-0272 Screening compound: 2-{[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(1-pyrrolidinyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound K898-0272
2-{[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(1-pyrrolidinyl)-1-ethanone

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

K898-0272

Molecular Formula

C19H21ClN6OS (C19 H21 ClN6 OS)

Compound Name

2-{[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-4,5-dihydro-1H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(1-pyrrolidinyl)-1-ethanone

IUPAC name

2-{[5-(3-chloro-4-methylphenyl)-4-imino-3-methyl-1H4H5H-pyrazolo[34-d]pyrimidin-6-yl]sulfanyl}-1-(pyrrolidin-1-yl)ethan-1-one

SMILES

Cc1n[nH]c(N=C(N2c3cc(Cl)c(C)cc3)SCC(N3CCCC3)=O)c1C2=N

InChI

InChI=1S/C19H21ClN6OS/c1-11-5-6-13(9-14(11)20)26-17(21)16-12(2)23-24-18(16)22-19(26)28-10-15(27)25-7-3-4-8-25/h5-6,9,21H,3-4,7-8,10H2,1-2H3,(H,23,24)

InChI Key

QULQKUODYYMKCD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15111762

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

416.93

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.042

Distribution Coefficient, logD

-0.949

Water Solubility, LogSw

-3.69

Polar Surface Area

69.527

Acid Dissociation Constant (pKa)

11.57

Base Dissociation Constant (pKb)

11.39

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.84

K898-0272 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with K898-0272 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K898-0272?
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What is the minimum amount of K898-0272 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K898-0272
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K898-0272
  • 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 K898-0272 available by request