8137-0687F Screening compound: 6-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-2-phenyl-1H,2H,3H,4H,7H-pyrazolo[3,4-b]pyridine-3,4-dione

8137-0687F Screening compound: 6-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-2-phenyl-1H,2H,3H,4H,7H-pyrazolo[3,4-b]pyridine-3,4-dione
8137-0687F Screening compound: 6-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-2-phenyl-1H,2H,3H,4H,7H-pyrazolo[3,4-b]pyridine-3,4-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8137-0687F
6-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-2-phenyl-1H,2H,3H,4H,7H-pyrazolo[3,4-b]pyridine-3,4-dione

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

8137-0687F

Molecular Formula

C16H13N5O2S2 (C16 H13 N5 O2 S2)

Compound Name

6-{[(5-methyl-1,3,4-thiadiazol-2-yl)sulfanyl]methyl}-2-phenyl-1H,2H,3H,4H,7H-pyrazolo[3,4-b]pyridine-3,4-dione

IUPAC name

6-{[(5-methyl-134-thiadiazol-2-yl)sulfanyl]methyl}-2-phenyl-1H2H3H4H7H-pyrazolo[34-b]pyridine-34-dione

SMILES

Cc1nnc(SCC(NC(NN2c3ccccc3)=C3C2=O)=CC3=O)s1

InChI

InChI=1S/C16H13N5O2S2/c1-9-18-19-16(25-9)24-8-10-7-12(22)13-14(17-10)20-21(15(13)23)11-5-3-2-4-6-11/h2-7H,8H2,1H3,(H2,17,20,22)

InChI Key

LWXNKZIESBLZQS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD06755130

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.44

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.491

Distribution Coefficient, logD

0.470

Water Solubility, LogSw

-2.26

Polar Surface Area

75.251

Acid Dissociation Constant (pKa)

6.42

Base Dissociation Constant (pKb)

-1.56

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

8137-0687F in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with 8137-0687F chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of 8137-0687F you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8137-0687F
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8137-0687F
  • 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 8137-0687F available by request