D439-4158 Screening compound: 2-[(4-chlorophenyl)sulfanyl]-N-(4-methyl-3-{[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methoxy}phenyl)acetamide

D439-4158 Screening compound: 2-[(4-chlorophenyl)sulfanyl]-N-(4-methyl-3-{[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methoxy}phenyl)acetamide
D439-4158 Screening compound: 2-[(4-chlorophenyl)sulfanyl]-N-(4-methyl-3-{[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methoxy}phenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound D439-4158
2-[(4-chlorophenyl)sulfanyl]-N-(4-methyl-3-{[7-oxo-1-(propan-2-yl)-1H,7H-[1,2,4]triazolo[1,5-a]pyrimidin-5-yl]methoxy}phenyl)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

D439-4158

Molecular Formula

C24H24ClN5O3S (C24 H24 ClN5 O3 S)

Compound Name

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

IUPAC name

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

SMILES

CC(C)N(C=NC1=NC(COc2c(C)ccc(NC(CSc(cc3)ccc3Cl)=O)c2)=C2)N1C2=O

InChI

InChI=1S/C24H24ClN5O3S/c1-15(2)29-14-26-24-28-19(11-23(32)30(24)29)12-33-21-10-18(7-4-16(21)3)27-22(31)13-34-20-8-5-17(25)6-9-20/h4-11,14-15H,12-13H2,1-3H3,(H,27,31)

InChI Key

QMQZDDJUBZEBET-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14828966

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.01

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.751

Distribution Coefficient, logD

3.408

Water Solubility, LogSw

-4.29

Polar Surface Area

72.641

Acid Dissociation Constant (pKa)

11.82

Base Dissociation Constant (pKb)

7.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

D439-4158 in Drug Discovery

Included in Screening Libraries

Angiogenesis library (14822 compounds)

Anticancer Library (62698 compounds)

Antifungal Library (16415 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Cancer
  • Infections
  • Immune system
  • animal
Agro:
  • Agro

References: we are preparing a list of scientific research reports with D439-4158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D439-4158?
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What is the minimum amount of D439-4158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D439-4158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D439-4158
  • 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 D439-4158 available by request