C656-0653 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetamide

C656-0653 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetamide
C656-0653 Screening compound: N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound C656-0653
N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-6-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

C656-0653

Molecular Formula

C21H18N6O5 (C21 H18 N6 O5)

Compound Name

N-(2,3-dihydro-1,4-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-7-oxo-3H,6H,7H-[1,2,3]triazolo[4,5-d]pyrimidin-6-yl]acetamide

IUPAC name

N-(23-dihydro-14-benzodioxin-6-yl)-2-[3-(4-methoxyphenyl)-7-oxo-3H6H7H-[123]triazolo[45-d]pyrimidin-6-yl]acetamide

SMILES

COc(cc1)ccc1-n1nnc2c1N=CN(CC(Nc(cc1)cc3c1OCCO3)=O)C2=O

InChI

InChI=1S/C21H18N6O5/c1-30-15-5-3-14(4-6-15)27-20-19(24-25-27)21(29)26(12-22-20)11-18(28)23-13-2-7-16-17(10-13)32-9-8-31-16/h2-7,10,12H,8-9,11H2,1H3,(H,23,28)

InChI Key

XBFOBWPJRSFBML-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD04471241

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

434.41

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

0.848

Distribution Coefficient, logD

0.848

Water Solubility, LogSw

-2.26

Polar Surface Area

99.675

Acid Dissociation Constant (pKa)

11.61

Base Dissociation Constant (pKb)

1.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.00

C656-0653 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

Antimitotic Tubulin Library (17355 compounds)

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

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with C656-0653 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C656-0653?
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What is the minimum amount of C656-0653 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C656-0653
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C656-0653
  • 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 C656-0653 available by request