8020-1617 Screening compound: methyl 4-[5-(2-methoxyethyl)-6-oxo-3-(thiophen-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-4-yl]benzoate

8020-1617 Screening compound: methyl 4-[5-(2-methoxyethyl)-6-oxo-3-(thiophen-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-4-yl]benzoate
8020-1617 Screening compound: methyl 4-[5-(2-methoxyethyl)-6-oxo-3-(thiophen-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-4-yl]benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-1617
methyl 4-[5-(2-methoxyethyl)-6-oxo-3-(thiophen-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-4-yl]benzoate

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

8020-1617

Molecular Formula

C20H19N3O4S (C20 H19 N3 O4 S)

Compound Name

methyl 4-[5-(2-methoxyethyl)-6-oxo-3-(thiophen-2-yl)-1H,4H,5H,6H-pyrrolo[3,4-c]pyrazol-4-yl]benzoate

IUPAC name

methyl 4-[5-(2-methoxyethyl)-6-oxo-3-(thiophen-2-yl)-1H4H5H6H-pyrrolo[34-c]pyrazol-4-yl]benzoate

SMILES

COCCN(C(c1c2[nH]nc1-c1cccs1)c(cc1)ccc1C(OC)=O)C2=O

InChI

InChI=1S/C20H19N3O4S/c1-26-10-9-23-18(12-5-7-13(8-6-12)20(25)27-2)15-16(14-4-3-11-28-14)21-22-17(15)19(23)24/h3-8,11,18H,9-10H2,1-2H3,(H,21,22)/t18-/m1/s1

InChI Key

XMDBDEGVXKHRSI-GOSISDBHSA-N

MDL Number (MFCD)

MFCD12035328

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.327

Distribution Coefficient, logD

3.327

Water Solubility, LogSw

-3.43

Polar Surface Area

70.923

Acid Dissociation Constant (pKa)

11.27

Base Dissociation Constant (pKb)

-3.59

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

8020-1617 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with 8020-1617 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-1617?
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What is the minimum amount of 8020-1617 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-1617
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-1617
  • 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 8020-1617 available by request