V021-3557 Screening compound: 3-[4-(benzyloxy)phenyl]-2-methyltetrahydro-4-isoxazolyl [3,4-dihydro-2(1H)-isoquinolinyl] sulfone

V021-3557 Screening compound: 3-[4-(benzyloxy)phenyl]-2-methyltetrahydro-4-isoxazolyl [3,4-dihydro-2(1H)-isoquinolinyl] sulfone
V021-3557 Screening compound: 3-[4-(benzyloxy)phenyl]-2-methyltetrahydro-4-isoxazolyl [3,4-dihydro-2(1H)-isoquinolinyl] sulfone alternative view

Chemical Structure Depiction of ChemDiv screening compound V021-3557
3-[4-(benzyloxy)phenyl]-2-methyltetrahydro-4-isoxazolyl [3,4-dihydro-2(1H)-isoquinolinyl] sulfone

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

V021-3557

Molecular Formula

C26H28N2O4S (C26 H28 N2 O4 S)

Compound Name

3-[4-(benzyloxy)phenyl]-2-methyltetrahydro-4-isoxazolyl [3,4-dihydro-2(1H)-isoquinolinyl] sulfone

IUPAC name

2-({3-[4-(benzyloxy)phenyl]-2-methyl-12-oxazolidin-4-yl}sulfonyl)-1234-tetrahydroisoquinoline

SMILES

CN(C1c(cc2)ccc2OCc2ccccc2)OCC1S(N(CC1)Cc2c1cccc2)(=O)=O

InChI

InChI=1S/C26H28N2O4S/c1-27-26(22-11-13-24(14-12-22)31-18-20-7-3-2-4-8-20)25(19-32-27)33(29,30)28-16-15-21-9-5-6-10-23(21)17-28/h2-14,25-26H,15-19H2,1H3

InChI Key

ZEZYVROHJUUSDX-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19900762

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

464.59

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.638

Distribution Coefficient, logD

4.638

Water Solubility, LogSw

-4.57

Polar Surface Area

54.189

Acid Dissociation Constant (pKa)

18.31

Base Dissociation Constant (pKb)

-1.14

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

30.77

V021-3557 in Drug Discovery

Included in Screening Libraries

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

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with V021-3557 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V021-3557?
Check Price and Availability of V021-3557, 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 V021-3557 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V021-3557
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V021-3557
  • 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 V021-3557 available by request