4985-0014 Screening compound: 3-methyl-4-(2-nitrophenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

4985-0014 Screening compound: 3-methyl-4-(2-nitrophenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one
4985-0014 Screening compound: 3-methyl-4-(2-nitrophenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 4985-0014
3-methyl-4-(2-nitrophenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-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

4985-0014

Molecular Formula

C13H12N4O3 (C13 H12 N4 O3)

Compound Name

3-methyl-4-(2-nitrophenyl)-1H,4H,5H,6H,7H-pyrazolo[3,4-b]pyridin-6-one

IUPAC name

3-methyl-4-(2-nitrophenyl)-1H4H5H6H7H-pyrazolo[34-b]pyridin-6-one

SMILES

Cc1n[nH]c(NC(C2)=O)c1C2c(cccc1)c1[N+]([O-])=O

InChI

InChI=1S/C13H12N4O3/c1-7-12-9(6-11(18)14-13(12)16-15-7)8-4-2-3-5-10(8)17(19)20/h2-5,9H,6H2,1H3,(H2,14,15,16,18)/t9-/m1/s1

InChI Key

OQYKJEXEPYXKDA-SECBINFHSA-N

MDL Number (MFCD)

MFCD05718524

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

272.26

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.313

Distribution Coefficient, logD

1.313

Water Solubility, LogSw

-2.14

Polar Surface Area

81.782

Acid Dissociation Constant (pKa)

10.50

Base Dissociation Constant (pKb)

0.24

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

23.10

4985-0014 in Drug Discovery

Included in Screening Libraries

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

Chelators targeting matrix metalloproteinases library (8930 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Cardiovascular
Targets:
  • Proteases

References: we are preparing a list of scientific research reports with 4985-0014 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4985-0014?
Check Price and Availability of 4985-0014, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4985-0014 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4985-0014
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4985-0014
  • 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 4985-0014 available by request