P772-0054 Screening compound: 4-{[5-benzyl-4-(3,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,6-dimethylmorpholin-4-yl)butan-1-one

P772-0054 Screening compound: 4-{[5-benzyl-4-(3,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,6-dimethylmorpholin-4-yl)butan-1-one
P772-0054 Screening compound: 4-{[5-benzyl-4-(3,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,6-dimethylmorpholin-4-yl)butan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound P772-0054
4-{[5-benzyl-4-(3,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,6-dimethylmorpholin-4-yl)butan-1-one

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

P772-0054

Molecular Formula

C25H28Cl2N4O2S (C25 H28 Cl2 N4 O2 S)

Compound Name

4-{[5-benzyl-4-(3,4-dichlorophenyl)-4H-1,2,4-triazol-3-yl]sulfanyl}-1-(2,6-dimethylmorpholin-4-yl)butan-1-one

IUPAC name

4-{[5-benzyl-4-(34-dichlorophenyl)-4H-124-triazol-3-yl]sulfanyl}-1-(26-dimethylmorpholin-4-yl)butan-1-one

SMILES

CC(C1)OC(C)CN1C(CCCSc1nnc(Cc2ccccc2)n1-c(cc1)cc(Cl)c1Cl)=O

InChI

InChI=1S/C25H28Cl2N4O2S/c1-17-15-30(16-18(2)33-17)24(32)9-6-12-34-25-29-28-23(13-19-7-4-3-5-8-19)31(25)20-10-11-21(26)22(27)14-20/h3-5,7-8,10-11,14,17-18H,6,9,12-13,15-16H2,1-2H3

InChI Key

KGMOSMWCBXDFOE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14322114

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

519.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.653

Distribution Coefficient, logD

4.653

Water Solubility, LogSw

-4.81

Polar Surface Area

49.014

Acid Dissociation Constant (pKa)

24.45

Base Dissociation Constant (pKb)

2.31

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

P772-0054 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with P772-0054 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P772-0054?
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What is the minimum amount of P772-0054 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P772-0054
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P772-0054
  • 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 P772-0054 available by request