V029-2992 Screening compound: 4-{[(2E)-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamido]methyl}phenyl ethane-1-sulfonate

V029-2992 Screening compound: 4-{[(2E)-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamido]methyl}phenyl ethane-1-sulfonate
V029-2992 Screening compound: 4-{[(2E)-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamido]methyl}phenyl ethane-1-sulfonate alternative view

Chemical Structure Depiction of ChemDiv screening compound V029-2992
4-{[(2E)-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamido]methyl}phenyl ethane-1-sulfonate

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

V029-2992

Molecular Formula

C25H24FNO4S (C25 H24 FNO4 S)

Compound Name

4-{[(2E)-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamido]methyl}phenyl ethane-1-sulfonate

IUPAC name

4-{[(2E)-N-[(4-fluorophenyl)methyl]-3-phenylprop-2-enamido]methyl}phenyl ethane-1-sulfonate

SMILES

CCS(Oc1ccc(CN(Cc(cc2)ccc2F)C(/C=C/c2ccccc2)=O)cc1)(=O)=O

InChI

InChI=1S/C25H24FNO4S/c1-2-32(29,30)31-24-15-10-22(11-16-24)19-27(18-21-8-13-23(26)14-9-21)25(28)17-12-20-6-4-3-5-7-20/h3-17H,2,18-19H2,1H3

InChI Key

JORYWIQCBMFJGP-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19973190

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.53

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

4.368

Distribution Coefficient, logD

4.368

Water Solubility, LogSw

-4.23

Polar Surface Area

50.759

Acid Dissociation Constant (pKa)

21.62

Base Dissociation Constant (pKb)

-1.49

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

16.00

V029-2992 in Drug Discovery

Included in Screening Libraries

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

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with V029-2992 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V029-2992?
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What is the minimum amount of V029-2992 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V029-2992
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V029-2992
  • 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 V029-2992 available by request