G696-5958 Screening compound: 3-[(E)-{[4-(2-cyanoethyl)piperazin-1-yl]({[(3-methoxyphenyl)methyl]amino})methylidene}amino]benzoic acid

G696-5958 Screening compound: 3-[(E)-{[4-(2-cyanoethyl)piperazin-1-yl]({[(3-methoxyphenyl)methyl]amino})methylidene}amino]benzoic acid
G696-5958 Screening compound: 3-[(E)-{[4-(2-cyanoethyl)piperazin-1-yl]({[(3-methoxyphenyl)methyl]amino})methylidene}amino]benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound G696-5958
3-[(E)-{[4-(2-cyanoethyl)piperazin-1-yl]({[(3-methoxyphenyl)methyl]amino})methylidene}amino]benzoic acid

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

G696-5958

Molecular Formula

C23H27N5O3 (C23 H27 N5 O3)

Compound Name

3-[(E)-{[4-(2-cyanoethyl)piperazin-1-yl]({[(3-methoxyphenyl)methyl]amino})methylidene}amino]benzoic acid

IUPAC name

3-[(E)-{[4-(2-cyanoethyl)piperazin-1-yl]({[(3-methoxyphenyl)methyl]amino})methylidene}amino]benzoic acid

SMILES

COc1cccc(CN/C(/N2CCN(CCC#N)CC2)=N\c2cccc(C(O)=O)c2)c1

InChI

InChI=1S/C23H27N5O3/c1-31-21-8-2-5-18(15-21)17-25-23(26-20-7-3-6-19(16-20)22(29)30)28-13-11-27(12-14-28)10-4-9-24/h2-3,5-8,15-16H,4,10-14,17H2,1H3,(H,25,26)(H,29,30)

InChI Key

CDZCUYPLTVVUSZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27151498

Chemical and Physical Properties

Saltdata

CF3COOH

Molecular Weight

421.5

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.653

Distribution Coefficient, logD

2.653

Water Solubility, LogSw

-2.75

Polar Surface Area

78.521

Acid Dissociation Constant (pKa)

4.21

Base Dissociation Constant (pKb)

8.86

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

34.80

G696-5958 in Drug Discovery

Included in Screening Libraries

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

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Serine Proteases Inhibitors Library (32732 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
Targets:
  • GPCR
  • Ion Channels
  • Proteases

References: we are preparing a list of scientific research reports with G696-5958 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound G696-5958?
Check Price and Availability of G696-5958, 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 G696-5958 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for G696-5958
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for G696-5958
  • 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 G696-5958 available by request