V008-4513 Screening compound: ethyl 4-{[8-(4-{[(2-phenylethyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy}benzoate

V008-4513 Screening compound: ethyl 4-{[8-(4-{[(2-phenylethyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy}benzoate
V008-4513 Screening compound: ethyl 4-{[8-(4-{[(2-phenylethyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound V008-4513
ethyl 4-{[8-(4-{[(2-phenylethyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy}benzoate

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

V008-4513

Molecular Formula

C32H35NO4S (C32 H35 NO4 S)

Compound Name

ethyl 4-{[8-(4-{[(2-phenylethyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy}benzoate

IUPAC name

ethyl 4-{[8-(4-{[(2-phenylethyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy}benzoate

SMILES

CCOC(c(cc1)ccc1OC(CC1CC2)CC2N1C(c1ccc(CSCCc2ccccc2)cc1)=O)=O

InChI

InChI=1S/C32H35NO4S/c1-2-36-32(35)26-12-16-29(17-13-26)37-30-20-27-14-15-28(21-30)33(27)31(34)25-10-8-24(9-11-25)22-38-19-18-23-6-4-3-5-7-23/h3-13,16-17,27-28,30H,2,14-15,18-22H2,1H3

InChI Key

NQTKHDNFZQHEOQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19945534

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

529.7

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

12.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.116

Distribution Coefficient, logD

5.116

Water Solubility, LogSw

-5.06

Polar Surface Area

42.502

Acid Dissociation Constant (pKa)

23.88

Base Dissociation Constant (pKb)

-6.36

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

37.50

References: we are preparing a list of scientific research reports with V008-4513 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V008-4513?
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What is the minimum amount of V008-4513 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V008-4513
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V008-4513
  • 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 V008-4513 available by request