D472-0796 Screening compound: 1,3-benzoxazol-2-yl {[7-(2,4-dimethylphenyl)-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl} sulfide

D472-0796 Screening compound: 1,3-benzoxazol-2-yl {[7-(2,4-dimethylphenyl)-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl} sulfide
D472-0796 Screening compound: 1,3-benzoxazol-2-yl {[7-(2,4-dimethylphenyl)-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl} sulfide alternative view

Chemical Structure Depiction of ChemDiv screening compound D472-0796
1,3-benzoxazol-2-yl {[7-(2,4-dimethylphenyl)-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl} sulfide

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

D472-0796

Molecular Formula

C25H22N6OS (C25 H22 N6 OS)

Compound Name

1,3-benzoxazol-2-yl {[7-(2,4-dimethylphenyl)-8,9-dimethyl-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl} sulfide

IUPAC name

4-[(13-benzoxazol-2-ylsulfanyl)methyl]-10-(24-dimethylphenyl)-1112-dimethyl-356810-pentaazatricyclo[7.3.0.0^{26}]dodeca-1(9)24711-pentaene

SMILES

Cc(c1c2ncn3nc(CSc4nc(cccc5)c5o4)nc13)c(C)n2-c1c(C)cc(C)cc1

InChI

InChI=1S/C25H22N6OS/c1-14-9-10-19(15(2)11-14)31-17(4)16(3)22-23(31)26-13-30-24(22)28-21(29-30)12-33-25-27-18-7-5-6-8-20(18)32-25/h5-11,13H,12H2,1-4H3

InChI Key

RZUDLQFKGRINOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14830787

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

454.56

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.879

Distribution Coefficient, logD

5.761

Water Solubility, LogSw

-5.87

Polar Surface Area

50.170

Acid Dissociation Constant (pKa)

26.81

Base Dissociation Constant (pKb)

6.89

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

D472-0796 in Drug Discovery

Included in Screening Libraries

Anticancer Library (62698 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • 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 D472-0796 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D472-0796?
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What is the minimum amount of D472-0796 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D472-0796
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D472-0796
  • 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 D472-0796 available by request