V004-5453 Screening compound: ethyl 4-{[8-(4-{[(3-fluorophenyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy}benzoate

V004-5453 Screening compound: ethyl 4-{[8-(4-{[(3-fluorophenyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy}benzoate
V004-5453 Screening compound: ethyl 4-{[8-(4-{[(3-fluorophenyl)sulfanyl]methyl}benzoyl)-8-azabicyclo[3.2.1]octan-3-yl]oxy}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound V004-5453
ethyl 4-{[8-(4-{[(3-fluorophenyl)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

V004-5453

Molecular Formula

C30H30FNO4S (C30 H30 FNO4 S)

Compound Name

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

IUPAC name

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

SMILES

CCOC(c(cc1)ccc1OC(CC1CC2)CC2N1C(c1ccc(CSc2cc(F)ccc2)cc1)=O)=O

InChI

InChI=1S/C30H30FNO4S/c1-2-35-30(34)22-10-14-26(15-11-22)36-27-17-24-12-13-25(18-27)32(24)29(33)21-8-6-20(7-9-21)19-37-28-5-3-4-23(31)16-28/h3-11,14-16,24-25,27H,2,12-13,17-19H2,1H3

InChI Key

CEFCMXMNSJBVSO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19945344

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

519.64

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.535

Distribution Coefficient, logD

4.535

Water Solubility, LogSw

-4.29

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

33.30

V004-5453 in Drug Discovery

Included in Screening Libraries

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with V004-5453 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V004-5453?
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What is the minimum amount of V004-5453 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V004-5453
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V004-5453
  • 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 V004-5453 available by request