8016-8666 Screening compound: 6-methyl-1-{(Z)-1-[3-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene}-4-thioxo-4,5-dihydrofuro[3,4-c]pyridin-3-one

8016-8666 Screening compound: 6-methyl-1-{(Z)-1-[3-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene}-4-thioxo-4,5-dihydrofuro[3,4-c]pyridin-3-one
8016-8666 Screening compound: 6-methyl-1-{(Z)-1-[3-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene}-4-thioxo-4,5-dihydrofuro[3,4-c]pyridin-3-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 8016-8666
6-methyl-1-{(Z)-1-[3-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene}-4-thioxo-4,5-dihydrofuro[3,4-c]pyridin-3-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

8016-8666

Molecular Formula

C18H12N4O4S (C18 H12 N4 O4 S)

Compound Name

6-methyl-1-{(Z)-1-[3-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene}-4-thioxo-4,5-dihydrofuro[3,4-c]pyridin-3-one

IUPAC name

(1Z)-6-methyl-1-{[3-(3-nitrophenyl)-1H-pyrazol-4-yl]methylidene}-4-sulfanylidene-1H3H4H5H-furo[34-c]pyridin-3-one

SMILES

CC(N1)=CC(/C(/OC2=O)=C/c3c[nH]nc3-c3cc([N+]([O-])=O)ccc3)=C2C1=S

InChI

InChI=1S/C18H12N4O4S/c1-9-5-13-14(26-18(23)15(13)17(27)20-9)7-11-8-19-21-16(11)10-3-2-4-12(6-10)22(24)25/h2-8H,1H3,(H,19,21)(H,20,27)

InChI Key

XZPPUOAABVCOND-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05859830

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

380.38

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.833

Distribution Coefficient, logD

0.327

Water Solubility, LogSw

-3.56

Polar Surface Area

91.276

Acid Dissociation Constant (pKa)

4.90

Base Dissociation Constant (pKb)

-3.27

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

5.56

8016-8666 in Drug Discovery

Included in Screening Libraries

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 8016-8666 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8016-8666?
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What is the minimum amount of 8016-8666 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8016-8666
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8016-8666
  • 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 8016-8666 available by request