K898-0148 Screening compound: 2-{[5-(5-chloro-2-methylphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(pyrrolidin-1-yl)butan-1-one

K898-0148 Screening compound: 2-{[5-(5-chloro-2-methylphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(pyrrolidin-1-yl)butan-1-one
K898-0148 Screening compound: 2-{[5-(5-chloro-2-methylphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(pyrrolidin-1-yl)butan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound K898-0148
2-{[5-(5-chloro-2-methylphenyl)-4-imino-3-methyl-1H,4H,5H-pyrazolo[3,4-d]pyrimidin-6-yl]sulfanyl}-1-(pyrrolidin-1-yl)butan-1-one

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

K898-0148

Molecular Formula

C21H25ClN6OS (C21 H25 ClN6 OS)

Compound Name

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

IUPAC name

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

SMILES

CCC(C(N1CCCC1)=O)SC(N1c2c(C)ccc(Cl)c2)=Nc([nH]nc2C)c2C1=N

InChI

InChI=1S/C21H25ClN6OS/c1-4-16(20(29)27-9-5-6-10-27)30-21-24-19-17(13(3)25-26-19)18(23)28(21)15-11-14(22)8-7-12(15)2/h7-8,11,16,23H,4-6,9-10H2,1-3H3,(H,25,26)/t16-/m0/s1

InChI Key

DICGCYHNESKMFX-INIZCTEOSA-N

MDL Number (MFCD)

MFCD15111732

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

444.99

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.046

Distribution Coefficient, logD

-0.319

Water Solubility, LogSw

-4.63

Polar Surface Area

69.754

Acid Dissociation Constant (pKa)

11.57

Base Dissociation Constant (pKb)

11.77

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

42.90

K898-0148 in Drug Discovery

Included in Screening Libraries

Antifungal Library (16415 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with K898-0148 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound K898-0148?
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What is the minimum amount of K898-0148 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for K898-0148
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for K898-0148
  • 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 K898-0148 available by request