V027-9530 Screening compound: 3-benzyl-5-({[3-(pyrrolidine-1-carbonyl)phenyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole

V027-9530 Screening compound: 3-benzyl-5-({[3-(pyrrolidine-1-carbonyl)phenyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole
V027-9530 Screening compound: 3-benzyl-5-({[3-(pyrrolidine-1-carbonyl)phenyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound V027-9530
3-benzyl-5-({[3-(pyrrolidine-1-carbonyl)phenyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole

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

V027-9530

Molecular Formula

C28H25F3N4OS (C28 H25 F3 N4 OS)

Compound Name

3-benzyl-5-({[3-(pyrrolidine-1-carbonyl)phenyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-1,2,4-triazole

IUPAC name

3-benzyl-5-({[3-(pyrrolidine-1-carbonyl)phenyl]methyl}sulfanyl)-4-[3-(trifluoromethyl)phenyl]-4H-124-triazole

SMILES

O=C(c1cccc(CSc2nnc(Cc3ccccc3)n2-c2cc(C(F)(F)F)ccc2)c1)N1CCCC1

InChI

InChI=1S/C28H25F3N4OS/c29-28(30,31)23-12-7-13-24(18-23)35-25(17-20-8-2-1-3-9-20)32-33-27(35)37-19-21-10-6-11-22(16-21)26(36)34-14-4-5-15-34/h1-3,6-13,16,18H,4-5,14-15,17,19H2

InChI Key

DSCSWKGXSRKOFW-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27632440

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

522.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.403

Distribution Coefficient, logD

5.403

Water Solubility, LogSw

-5.80

Polar Surface Area

42.703

Acid Dissociation Constant (pKa)

24.52

Base Dissociation Constant (pKb)

4.59

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

V027-9530 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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
  • Female
  • Congenital
  • 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 V027-9530 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V027-9530?
Check Price and Availability of V027-9530, 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 V027-9530 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V027-9530
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V027-9530
  • 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 V027-9530 available by request