C681-0189 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{8-chloro-5-oxo-4H,5H-[1,2,3]triazolo[1,5-a]quinazolin-4-yl}acetamide

C681-0189 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{8-chloro-5-oxo-4H,5H-[1,2,3]triazolo[1,5-a]quinazolin-4-yl}acetamide
C681-0189 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{8-chloro-5-oxo-4H,5H-[1,2,3]triazolo[1,5-a]quinazolin-4-yl}acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C681-0189
N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{8-chloro-5-oxo-4H,5H-[1,2,3]triazolo[1,5-a]quinazolin-4-yl}acetamide

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

C681-0189

Molecular Formula

C19H14ClN5O4 (C19 H14 ClN5 O4)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-2-{8-chloro-5-oxo-4H,5H-[1,2,3]triazolo[1,5-a]quinazolin-4-yl}acetamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-2-{8-chloro-5-oxo-4H5H-[123]triazolo[15-a]quinazolin-4-yl}acetamide

SMILES

O=C(CN(c1cnnn1-c1c2ccc(Cl)c1)C2=O)NCc(cc1)cc2c1OCO2

InChI

InChI=1S/C19H14ClN5O4/c20-12-2-3-13-14(6-12)25-18(8-22-23-25)24(19(13)27)9-17(26)21-7-11-1-4-15-16(5-11)29-10-28-15/h1-6,8H,7,9-10H2,(H,21,26)

InChI Key

JZJUHLLJKHUJRP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD08141416

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.8

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

2.429

Distribution Coefficient, logD

2.429

Water Solubility, LogSw

-3.57

Polar Surface Area

81.661

Acid Dissociation Constant (pKa)

14.85

Base Dissociation Constant (pKb)

-0.37

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

15.80

C681-0189 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Chemokine Receptor-Targeted Library (18382 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Antiviral
  • Infections
  • Immune system
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C681-0189 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C681-0189?
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What is the minimum amount of C681-0189 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C681-0189
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C681-0189
  • 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 C681-0189 available by request