V013-5772 Screening compound: 3-(3-chlorophenyl)-1-(3-{3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}phenyl)urea

V013-5772 Screening compound: 3-(3-chlorophenyl)-1-(3-{3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}phenyl)urea
V013-5772 Screening compound: 3-(3-chlorophenyl)-1-(3-{3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}phenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound V013-5772
3-(3-chlorophenyl)-1-(3-{3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}phenyl)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

V013-5772

Molecular Formula

C24H19ClF3N5O2 (C24 H19 ClF3 N5 O2)

Compound Name

3-(3-chlorophenyl)-1-(3-{3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}phenyl)urea

IUPAC name

3-(3-chlorophenyl)-1-(3-{3-ethoxy-5-[4-(trifluoromethyl)phenyl]-1H-124-triazol-1-yl}phenyl)urea

SMILES

CCOc(nc1-c2ccc(C(F)(F)F)cc2)nn1-c1cccc(NC(Nc2cccc(Cl)c2)=O)c1

InChI

InChI=1S/C24H19ClF3N5O2/c1-2-35-23-31-21(15-9-11-16(12-10-15)24(26,27)28)33(32-23)20-8-4-7-19(14-20)30-22(34)29-18-6-3-5-17(25)13-18/h3-14H,2H2,1H3,(H2,29,30,34)

InChI Key

PEGZYQMPYLHLPI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19783799

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

501.9

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

7.664

Distribution Coefficient, logD

7.664

Water Solubility, LogSw

-6.50

Polar Surface Area

63.117

Acid Dissociation Constant (pKa)

11.55

Base Dissociation Constant (pKb)

2.17

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

V013-5772 in Drug Discovery

Included in Screening Libraries

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

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

Included in 1.7M Stock Database

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 V013-5772 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V013-5772?
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What is the minimum amount of V013-5772 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V013-5772
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V013-5772
  • 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 V013-5772 available by request