V029-7981 Screening compound: 3-benzyl-4-(2-methoxyphenyl)-5-({[2-(pyrrolidine-1-carbonyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazole

V029-7981 Screening compound: 3-benzyl-4-(2-methoxyphenyl)-5-({[2-(pyrrolidine-1-carbonyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazole
V029-7981 Screening compound: 3-benzyl-4-(2-methoxyphenyl)-5-({[2-(pyrrolidine-1-carbonyl)phenyl]methyl}sulfanyl)-4H-1,2,4-triazole alternative view

Chemical Structure Depiction of ChemDiv screening compound V029-7981
3-benzyl-4-(2-methoxyphenyl)-5-({[2-(pyrrolidine-1-carbonyl)phenyl]methyl}sulfanyl)-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

V029-7981

Molecular Formula

C28H28N4O2S (C28 H28 N4 O2 S)

Compound Name

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

IUPAC name

3-benzyl-4-(2-methoxyphenyl)-5-({[2-(pyrrolidine-1-carbonyl)phenyl]methyl}sulfanyl)-4H-124-triazole

SMILES

COc(cccc1)c1-n1c(SCc(cccc2)c2C(N2CCCC2)=O)nnc1Cc1ccccc1

InChI

InChI=1S/C28H28N4O2S/c1-34-25-16-8-7-15-24(25)32-26(19-21-11-3-2-4-12-21)29-30-28(32)35-20-22-13-5-6-14-23(22)27(33)31-17-9-10-18-31/h2-8,11-16H,9-10,17-20H2,1H3

InChI Key

OZWHMSAJVADZHZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27633398

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

484.62

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

4.782

Distribution Coefficient, logD

4.782

Water Solubility, LogSw

-4.63

Polar Surface Area

50.032

Acid Dissociation Constant (pKa)

22.98

Base Dissociation Constant (pKb)

4.82

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

V029-7981 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with V029-7981 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V029-7981?
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What is the minimum amount of V029-7981 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V029-7981
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V029-7981
  • 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 V029-7981 available by request