V001-2498 Screening compound: 4-({2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[3-(pyrrolidin-1-yl)phenyl]ethoxy}methyl)benzonitrile

V001-2498 Screening compound: 4-({2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[3-(pyrrolidin-1-yl)phenyl]ethoxy}methyl)benzonitrile
V001-2498 Screening compound: 4-({2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[3-(pyrrolidin-1-yl)phenyl]ethoxy}methyl)benzonitrile alternative view

Chemical Structure Depiction of ChemDiv screening compound V001-2498
4-({2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[3-(pyrrolidin-1-yl)phenyl]ethoxy}methyl)benzonitrile

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

V001-2498

Molecular Formula

C33H34N4O2S (C33 H34 N4 O2 S)

Compound Name

4-({2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[3-(pyrrolidin-1-yl)phenyl]ethoxy}methyl)benzonitrile

IUPAC name

4-({2-[4-(1-benzothiophene-2-carbonyl)piperazin-1-yl]-1-[3-(pyrrolidin-1-yl)phenyl]ethoxy}methyl)benzonitrile

SMILES

N#Cc1ccc(COC(CN(CC2)CCN2C(c2cc(cccc3)c3s2)=O)c2cc(N3CCCC3)ccc2)cc1

InChI

InChI=1S/C33H34N4O2S/c34-22-25-10-12-26(13-11-25)24-39-30(27-7-5-8-29(20-27)36-14-3-4-15-36)23-35-16-18-37(19-17-35)33(38)32-21-28-6-1-2-9-31(28)40-32/h1-2,5-13,20-21,30H,3-4,14-19,23-24H2/t30-/m0/s1

InChI Key

LQEPPIBYDCOXKT-PMERELPUSA-N

MDL Number (MFCD)

MFCD19953362

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

550.72

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.764

Distribution Coefficient, logD

5.762

Water Solubility, LogSw

-6.74

Polar Surface Area

48.929

Acid Dissociation Constant (pKa)

23.56

Base Dissociation Constant (pKb)

5.05

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.30

V001-2498 in Drug Discovery

Included in Screening Libraries

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with V001-2498 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V001-2498?
Check Price and Availability of V001-2498, 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 V001-2498 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V001-2498
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V001-2498
  • 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 V001-2498 available by request