V004-5439 Screening compound: 3-[2-(propan-2-yl)phenoxy]-8-[4-({[4-(propan-2-yl)phenyl]sulfanyl}methyl)benzoyl]-8-azabicyclo[3.2.1]octane

V004-5439 Screening compound: 3-[2-(propan-2-yl)phenoxy]-8-[4-({[4-(propan-2-yl)phenyl]sulfanyl}methyl)benzoyl]-8-azabicyclo[3.2.1]octane
V004-5439 Screening compound: 3-[2-(propan-2-yl)phenoxy]-8-[4-({[4-(propan-2-yl)phenyl]sulfanyl}methyl)benzoyl]-8-azabicyclo[3.2.1]octane alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-5439
3-[2-(propan-2-yl)phenoxy]-8-[4-({[4-(propan-2-yl)phenyl]sulfanyl}methyl)benzoyl]-8-azabicyclo[3.2.1]octane

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

V004-5439

Molecular Formula

C33H39NO2S (C33 H39 NO2 S)

Compound Name

3-[2-(propan-2-yl)phenoxy]-8-[4-({[4-(propan-2-yl)phenyl]sulfanyl}methyl)benzoyl]-8-azabicyclo[3.2.1]octane

IUPAC name

3-[2-(propan-2-yl)phenoxy]-8-[4-({[4-(propan-2-yl)phenyl]sulfanyl}methyl)benzoyl]-8-azabicyclo[3.2.1]octane

SMILES

CC(C)c(cc1)ccc1SCc(cc1)ccc1C(N(C(CC1)C2)C1CC2Oc1c(C(C)C)cccc1)=O

InChI

InChI=1S/C33H39NO2S/c1-22(2)25-13-17-30(18-14-25)37-21-24-9-11-26(12-10-24)33(35)34-27-15-16-28(34)20-29(19-27)36-32-8-6-5-7-31(32)23(3)4/h5-14,17-18,22-23,27-29H,15-16,19-21H2,1-4H3

InChI Key

YOPYXFJWBSVJDZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19945591

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

513.74

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

6.473

Distribution Coefficient, logD

6.473

Water Solubility, LogSw

-5.81

Polar Surface Area

21.835

Acid Dissociation Constant (pKa)

23.88

Base Dissociation Constant (pKb)

-6.36

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

42.40

References: we are preparing a list of scientific research reports with V004-5439 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-5439?
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What is the minimum amount of V004-5439 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-5439
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-5439
  • 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 V004-5439 available by request