8020-7101 Screening compound: 4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-b][1,3]thiazolo[5,4-e]pyridine-3,6(2H,7H)-dione

8020-7101 Screening compound: 4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-b][1,3]thiazolo[5,4-e]pyridine-3,6(2H,7H)-dione
8020-7101 Screening compound: 4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-b][1,3]thiazolo[5,4-e]pyridine-3,6(2H,7H)-dione alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-7101
4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-b][1,3]thiazolo[5,4-e]pyridine-3,6(2H,7H)-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

8020-7101

Molecular Formula

C19H18N4O6S (C19 H18 N4 O6 S)

Compound Name

4-(6,7-dimethoxy-1,3-benzodioxol-5-yl)-1-isopropyl-1H-pyrazolo[3,4-b][1,3]thiazolo[5,4-e]pyridine-3,6(2H,7H)-dione

IUPAC name

8-(67-dimethoxy-2H-13-benzodioxol-5-yl)-4-(propan-2-yl)-10-thia-24512-tetraazatricyclo[7.3.0.0^{37}]dodeca-13(7)8-triene-611-dione

SMILES

CC(C)N(c(nc1N2)c3c(-c(cc4OCOc4c4OC)c4OC)c1SC2=O)NC3=O

InChI

InChI=1S/C19H18N4O6S/c1-7(2)23-17-11(18(24)22-23)10(15-16(20-17)21-19(25)30-15)8-5-9-13(29-6-28-9)14(27-4)12(8)26-3/h5,7H,6H2,1-4H3,(H,22,24)(H,20,21,25)

InChI Key

VYRWZIHVJMRFDC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD26098713

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.44

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

3.120

Distribution Coefficient, logD

3.114

Water Solubility, LogSw

-3.43

Polar Surface Area

96.164

Acid Dissociation Constant (pKa)

9.21

Base Dissociation Constant (pKb)

-0.42

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

31.58

8020-7101 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 8020-7101 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-7101?
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What is the minimum amount of 8020-7101 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-7101
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-7101
  • 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 8020-7101 available by request