V004-8628 Screening compound: 4-(2-{[(4,5-dibenzyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoyl)morpholine

V004-8628 Screening compound: 4-(2-{[(4,5-dibenzyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoyl)morpholine
V004-8628 Screening compound: 4-(2-{[(4,5-dibenzyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoyl)morpholine alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-8628
4-(2-{[(4,5-dibenzyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoyl)morpholine

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

V004-8628

Molecular Formula

C28H28N4O2S (C28 H28 N4 O2 S)

Compound Name

4-(2-{[(4,5-dibenzyl-4H-1,2,4-triazol-3-yl)sulfanyl]methyl}benzoyl)morpholine

IUPAC name

4-(2-{[(45-dibenzyl-4H-124-triazol-3-yl)sulfanyl]methyl}benzoyl)morpholine

SMILES

O=C(c1c(CSc2nnc(Cc3ccccc3)n2Cc2ccccc2)cccc1)N1CCOCC1

InChI

InChI=1S/C28H28N4O2S/c33-27(31-15-17-34-18-16-31)25-14-8-7-13-24(25)21-35-28-30-29-26(19-22-9-3-1-4-10-22)32(28)20-23-11-5-2-6-12-23/h1-14H,15-21H2

InChI Key

QKKZATXEEKZRMO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27499040

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

4.340

Distribution Coefficient, logD

4.340

Water Solubility, LogSw

-4.47

Polar Surface Area

49.502

Acid Dissociation Constant (pKa)

19.02

Base Dissociation Constant (pKb)

0.99

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.00

V004-8628 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

PI3K-Targeted Library (17255 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • GPCR
  • Kinases
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with V004-8628 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-8628?
Check Price and Availability of V004-8628, 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 V004-8628 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-8628
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-8628
  • 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 V004-8628 available by request