V013-9512 Screening compound: 3-(2,4-difluorophenyl)-1-(4-{3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}phenyl)urea

V013-9512 Screening compound: 3-(2,4-difluorophenyl)-1-(4-{3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}phenyl)urea
V013-9512 Screening compound: 3-(2,4-difluorophenyl)-1-(4-{3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1H-1,2,4-triazol-1-yl}phenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound V013-9512
3-(2,4-difluorophenyl)-1-(4-{3-ethoxy-5-[3-(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

V013-9512

Molecular Formula

C24H18F5N5O2 (C24 H18 F5 N5 O2)

Compound Name

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

IUPAC name

3-(24-difluorophenyl)-1-(4-{3-ethoxy-5-[3-(trifluoromethyl)phenyl]-1H-124-triazol-1-yl}phenyl)urea

SMILES

CCOc(nc1-c2cc(C(F)(F)F)ccc2)nn1-c(cc1)ccc1NC(Nc(ccc(F)c1)c1F)=O

InChI

InChI=1S/C24H18F5N5O2/c1-2-36-23-32-21(14-4-3-5-15(12-14)24(27,28)29)34(33-23)18-9-7-17(8-10-18)30-22(35)31-20-11-6-16(25)13-19(20)26/h3-13H,2H2,1H3,(H2,30,31,35)

InChI Key

HJTOYFQIGUUVNP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19758687

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

503.43

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

6.525

Distribution Coefficient, logD

6.524

Water Solubility, LogSw

-5.76

Polar Surface Area

62.419

Acid Dissociation Constant (pKa)

9.95

Base Dissociation Constant (pKb)

-0.14

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

12.50

V013-9512 in Drug Discovery

Included in Screening Libraries

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

Akt-Targeted Library (14764 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Phosphatases

References: we are preparing a list of scientific research reports with V013-9512 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V013-9512?
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What is the minimum amount of V013-9512 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V013-9512
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V013-9512
  • 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 V013-9512 available by request