8020-3109 Screening compound: 1-(5-methyl-3-isoxazolyl)-5-oxo-7-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

8020-3109 Screening compound: 1-(5-methyl-3-isoxazolyl)-5-oxo-7-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid
8020-3109 Screening compound: 1-(5-methyl-3-isoxazolyl)-5-oxo-7-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound 8020-3109
1-(5-methyl-3-isoxazolyl)-5-oxo-7-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

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

8020-3109

Molecular Formula

C13H10F3N3O4 (C13 H10 F3 N3 O4)

Compound Name

1-(5-methyl-3-isoxazolyl)-5-oxo-7-(trifluoromethyl)-4,5,6,7-tetrahydro-1H-pyrrolo[3,2-b]pyridine-3-carboxylic acid

IUPAC name

1-(5-methyl-12-oxazol-3-yl)-5-oxo-7-(trifluoromethyl)-1H4H5H6H7H-pyrrolo[32-b]pyridine-3-carboxylic acid

SMILES

Cc1cc(-n(cc2C(O)=O)c(C(C3)C(F)(F)F)c2NC3=O)no1

InChI

InChI=1S/C13H10F3N3O4/c1-5-2-8(18-23-5)19-4-6(12(21)22)10-11(19)7(13(14,15)16)3-9(20)17-10/h2,4,7H,3H2,1H3,(H,17,20)(H,21,22)/t7-/m1/s1

InChI Key

MRBNAEYLVBXFNG-SSDOTTSWSA-N

MDL Number (MFCD)

MFCD25975258

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

329.24

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.183

Distribution Coefficient, logD

-1.377

Water Solubility, LogSw

-2.67

Polar Surface Area

74.236

Acid Dissociation Constant (pKa)

3.84

Base Dissociation Constant (pKb)

-2.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.77

8020-3109 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

RNA-Protein Interaction Inhibitors Library (1986 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 8020-3109 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 8020-3109?
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What is the minimum amount of 8020-3109 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 8020-3109
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 8020-3109
  • 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 8020-3109 available by request