E539-0130 Screening compound: 4-(2

E539-0130 Screening compound: 4-(2
E539-0130 Screening compound: 4-(2 alternative view

Chemical Structure Depiction of ChemDiv screening compound E539-0130
4-(2

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

E539-0130

Molecular Formula

C20H22N2O2S (C20 H22 N2 O2 S)

Compound Name

4-(2

IUPAC name

n/a

SMILES

CC(c1ccccc1)NC(CCC(N1c(cccc2)c2SCC1)=O)=O

InChI

InChI=1S/C20H22N2O2S/c1-15(16-7-3-2-4-8-16)21-19(23)11-12-20(24)22-13-14-25-18-10-6-5-9-17(18)22/h2-10,15H,11-14H2,1H3,(H,21,23)/t15-/m0/s1

InChI Key

KLVNICQSWFWIMC-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD14897087

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

354.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.822

Distribution Coefficient, logD

2.822

Water Solubility, LogSw

-3.42

Polar Surface Area

38.658

Acid Dissociation Constant (pKa)

12.91

Base Dissociation Constant (pKb)

-0.87

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

E539-0130 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with E539-0130 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E539-0130?
Check Price and Availability of E539-0130, 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 E539-0130 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E539-0130
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E539-0130
  • 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 E539-0130 available by request