D472-0517 Screening compound: 1,3-benzoxazol-2-yl {[8,9-dimethyl-7-(3-methyl-2-pyridyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl} sulfide

D472-0517 Screening compound: 1,3-benzoxazol-2-yl {[8,9-dimethyl-7-(3-methyl-2-pyridyl)-7H-pyrrolo[3,2-e][1,2,4]triazolo[1,5-c]pyrimidin-2-yl]methyl} sulfide
D472-0517 Screening compound: 1,3-benzoxazol-2-yl {[8,9-dimethyl-7-(3-methyl-2-pyridyl)-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 D472-0517
1,3-benzoxazol-2-yl {[8,9-dimethyl-7-(3-methyl-2-pyridyl)-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

D472-0517

Molecular Formula

C23H19N7OS (C23 H19 N7 OS)

Compound Name

1,3-benzoxazol-2-yl {[8,9-dimethyl-7-(3-methyl-2-pyridyl)-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]-1112-dimethyl-10-(3-methylpyridin-2-yl)-356810-pentaazatricyclo[7.3.0.0^{26}]dodeca-1(9)24711-pentaene

SMILES

Cc(c1c2ncn3nc(CSc4nc(cccc5)c5o4)nc13)c(C)n2-c1ncccc1C

InChI

InChI=1S/C23H19N7OS/c1-13-7-6-10-24-20(13)30-15(3)14(2)19-21(30)25-12-29-22(19)27-18(28-29)11-32-23-26-16-8-4-5-9-17(16)31-23/h4-10,12H,11H2,1-3H3

InChI Key

YDBYPCASFPQJJV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD18180583

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.531

Distribution Coefficient, logD

3.071

Water Solubility, LogSw

-4.52

Polar Surface Area

59.452

Acid Dissociation Constant (pKa)

23.95

Base Dissociation Constant (pKb)

8.85

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.40

D472-0517 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 compounds)

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

CNS Targets (44014 compounds)

Protein Kinases Inhibitors Library (36801 compounds)

Targeted Diversity Library (40567 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with D472-0517 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D472-0517?
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What is the minimum amount of D472-0517 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D472-0517
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D472-0517
  • 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 D472-0517 available by request