V004-5458 Screening compound: 3-{[8-(4-{[(3,4-dimethylphenyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy}benzonitrile

V004-5458 Screening compound: 3-{[8-(4-{[(3,4-dimethylphenyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy}benzonitrile
V004-5458 Screening compound: 3-{[8-(4-{[(3,4-dimethylphenyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy}benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-5458
3-{[8-(4-{[(3,4-dimethylphenyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy}benzonitrile

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

V004-5458

Molecular Formula

C30H30N2O2S (C30 H30 N2 O2 S)

Compound Name

3-{[8-(4-{[(3,4-dimethylphenyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy}benzonitrile

IUPAC name

3-{[8-(4-{[(34-dimethylphenyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy}benzonitrile

SMILES

Cc(cc1)c(C)cc1SCc(cc1)ccc1C(N(C(CC1)C2)C1CC2Oc1cc(C#N)ccc1)=O

InChI

InChI=1S/C30H30N2O2S/c1-20-6-13-29(14-21(20)2)35-19-22-7-9-24(10-8-22)30(33)32-25-11-12-26(32)17-28(16-25)34-27-5-3-4-23(15-27)18-31/h3-10,13-15,25-26,28H,11-12,16-17,19H2,1-2H3

InChI Key

AJIGGQUCDQBDSU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19945499

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

482.65

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.458

Distribution Coefficient, logD

4.458

Water Solubility, LogSw

-4.33

Polar Surface Area

38.805

Acid Dissociation Constant (pKa)

23.88

Base Dissociation Constant (pKb)

-6.36

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

33.30

References: we are preparing a list of scientific research reports with V004-5458 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-5458?
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What is the minimum amount of V004-5458 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-5458
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-5458
  • 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 V004-5458 available by request