V002-5581 Screening compound: 1-{[3,5-bis(benzyloxy)phenyl]methyl}-4-(3,4-difluorophenyl)-1H-indol-5-yl N,N-diethylcarbamate

V002-5581 Screening compound: 1-{[3,5-bis(benzyloxy)phenyl]methyl}-4-(3,4-difluorophenyl)-1H-indol-5-yl N,N-diethylcarbamate
V002-5581 Screening compound: 1-{[3,5-bis(benzyloxy)phenyl]methyl}-4-(3,4-difluorophenyl)-1H-indol-5-yl N,N-diethylcarbamate alternative view

Chemical Structure Depiction of ChemDiv screening compound V002-5581
1-{[3,5-bis(benzyloxy)phenyl]methyl}-4-(3,4-difluorophenyl)-1H-indol-5-yl N,N-diethylcarbamate

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

V002-5581

Molecular Formula

C40H36F2N2O4 (C40 H36 F2 N2 O4)

Compound Name

1-{[3,5-bis(benzyloxy)phenyl]methyl}-4-(3,4-difluorophenyl)-1H-indol-5-yl N,N-diethylcarbamate

IUPAC name

1-{[35-bis(benzyloxy)phenyl]methyl}-4-(34-difluorophenyl)-1H-indol-5-yl NN-diethylcarbamate

SMILES

CCN(CC)C(Oc(ccc1c2ccn1Cc1cc(OCc3ccccc3)cc(OCc3ccccc3)c1)c2-c(cc1)cc(F)c1F)=O

InChI

InChI=1S/C40H36F2N2O4/c1-3-43(4-2)40(45)48-38-18-17-37-34(39(38)31-15-16-35(41)36(42)23-31)19-20-44(37)25-30-21-32(46-26-28-11-7-5-8-12-28)24-33(22-30)47-27-29-13-9-6-10-14-29/h5-24H,3-4,25-27H2,1-2H3

InChI Key

ITEAAWRVORXKON-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19947236

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

646.73

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

14.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

9.170

Distribution Coefficient, logD

9.170

Water Solubility, LogSw

-5.97

Polar Surface Area

38.228

Acid Dissociation Constant (pKa)

27.27

Base Dissociation Constant (pKb)

-0.96

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

17.50

V002-5581 in Drug Discovery

Included in Screening Libraries

Indole Derivatives (10091 compounds)

MCL1 Targeted Library (12200 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with V002-5581 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V002-5581?
Check Price and Availability of V002-5581, 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 V002-5581 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V002-5581
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V002-5581
  • 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 V002-5581 available by request