P772-0040 Screening compound: 3-tert-butyl-1-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl)-2-phenylethyl]urea

P772-0040 Screening compound: 3-tert-butyl-1-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl)-2-phenylethyl]urea
P772-0040 Screening compound: 3-tert-butyl-1-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl)-2-phenylethyl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound P772-0040
3-tert-butyl-1-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl)-2-phenylethyl]urea

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

P772-0040

Molecular Formula

C29H32FN5OS (C29 H32 FN5 OS)

Compound Name

3-tert-butyl-1-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(4-methylphenyl)-4H-1,2,4-triazol-3-yl)-2-phenylethyl]urea

IUPAC name

3-tert-butyl-1-[1-(5-{[(4-fluorophenyl)methyl]sulfanyl}-4-(4-methylphenyl)-4H-124-triazol-3-yl)-2-phenylethyl]urea

SMILES

CC(C)(C)NC(NC(Cc1ccccc1)c(n1-c2ccc(C)cc2)nnc1SCc(cc1)ccc1F)=O

InChI

InChI=1S/C29H32FN5OS/c1-20-10-16-24(17-11-20)35-26(33-34-28(35)37-19-22-12-14-23(30)15-13-22)25(18-21-8-6-5-7-9-21)31-27(36)32-29(2,3)4/h5-17,25H,18-19H2,1-4H3,(H2,31,32,36)/t25-/m0/s1

InChI Key

CGMZOTCUEKYLKE-VWLOTQADSA-N

MDL Number (MFCD)

MFCD14334614

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

517.67

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.688

Distribution Coefficient, logD

5.688

Water Solubility, LogSw

-5.41

Polar Surface Area

58.385

Acid Dissociation Constant (pKa)

14.67

Base Dissociation Constant (pKb)

4.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.60

P772-0040 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

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

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with P772-0040 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound P772-0040?
Check Price and Availability of P772-0040, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of P772-0040 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for P772-0040
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for P772-0040
  • 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 P772-0040 available by request