D439-6698 Screening compound: 3-chloro-4-fluoro-N-[4-({[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}sulfanyl)phenyl]benzamide

D439-6698 Screening compound: 3-chloro-4-fluoro-N-[4-({[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}sulfanyl)phenyl]benzamide
D439-6698 Screening compound: 3-chloro-4-fluoro-N-[4-({[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}sulfanyl)phenyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D439-6698
3-chloro-4-fluoro-N-[4-({[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}sulfanyl)phenyl]benzamide

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

D439-6698

Molecular Formula

C22H19ClFN5O2S (C22 H19 ClFN5 O2 S)

Compound Name

3-chloro-4-fluoro-N-[4-({[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methyl}sulfanyl)phenyl]benzamide

IUPAC name

3-chloro-4-fluoro-N-[4-({[7-oxo-1-(propan-2-yl)-1H7H-[124]triazolo[15-a]pyrimidin-5-yl]methyl}sulfanyl)phenyl]benzamide

SMILES

CC(C)N(C=NC1=NC(CSc(cc2)ccc2NC(c(cc2)cc(Cl)c2F)=O)=C2)N1C2=O

InChI

InChI=1S/C22H19ClFN5O2S/c1-13(2)28-12-25-22-27-16(10-20(30)29(22)28)11-32-17-6-4-15(5-7-17)26-21(31)14-3-8-19(24)18(23)9-14/h3-10,12-13H,11H2,1-2H3,(H,26,31)

InChI Key

ALXBFVMKQGLAAE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14829149

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.94

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.366

Distribution Coefficient, logD

3.187

Water Solubility, LogSw

-3.90

Polar Surface Area

65.268

Acid Dissociation Constant (pKa)

9.03

Base Dissociation Constant (pKb)

7.08

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

D439-6698 in Drug Discovery

Included in Screening Libraries

CNS Targets (44014 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with D439-6698 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D439-6698?
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What is the minimum amount of D439-6698 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D439-6698
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D439-6698
  • 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 D439-6698 available by request