C656-0081 Screening compound: benzyl 2-{3-[(4-methylphenyl)methyl]-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl}acetate

C656-0081 Screening compound: benzyl 2-{3-[(4-methylphenyl)methyl]-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl}acetate
C656-0081 Screening compound: benzyl 2-{3-[(4-methylphenyl)methyl]-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl}acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound C656-0081
benzyl 2-{3-[(4-methylphenyl)methyl]-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl}acetate

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

C656-0081

Molecular Formula

C21H19N5O3 (C21 H19 N5 O3)

Compound Name

benzyl 2-{3-[(4-methylphenyl)methyl]-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl}acetate

IUPAC name

benzyl 2-{3-[(4-methylphenyl)methyl]-7-oxo-3H6H7H-[123]triazolo[45-d]pyrimidin-6-yl}acetate

SMILES

Cc1ccc(Cn2nnc3c2N=CN(CC(OCc2ccccc2)=O)C3=O)cc1

InChI

InChI=1S/C21H19N5O3/c1-15-7-9-16(10-8-15)11-26-20-19(23-24-26)21(28)25(14-22-20)12-18(27)29-13-17-5-3-2-4-6-17/h2-10,14H,11-13H2,1H3

InChI Key

YHNFRCGVGHVJSA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05713065

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

389.41

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.519

Distribution Coefficient, logD

2.519

Water Solubility, LogSw

-2.42

Polar Surface Area

73.556

Acid Dissociation Constant (pKa)

24.25

Base Dissociation Constant (pKb)

2.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

C656-0081 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

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

C-Met Library (15277 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Endocrine
Targets:
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C656-0081 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C656-0081?
Check Price and Availability of C656-0081, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of C656-0081 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C656-0081
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C656-0081
  • 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 C656-0081 available by request