E456-0950 Screening compound: N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

E456-0950 Screening compound: N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide
E456-0950 Screening compound: N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E456-0950
N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

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

E456-0950

Molecular Formula

C28H33N3O4S2 (C28 H33 N3 O4 S2)

Compound Name

N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinoline-4-carboxamide

IUPAC name

N-[4-(diethylsulfamoyl)phenyl]-2-(2-methylpropyl)-1-oxo-3-(thiophen-2-yl)-1234-tetrahydroisoquinoline-4-carboxamide

SMILES

CCN(CC)S(c(cc1)ccc1NC(C(C(c1cccs1)N1CC(C)C)c(cccc2)c2C1=O)=O)(=O)=O

InChI

InChI=1S/C28H33N3O4S2/c1-5-30(6-2)37(34,35)21-15-13-20(14-16-21)29-27(32)25-22-10-7-8-11-23(22)28(33)31(18-19(3)4)26(25)24-12-9-17-36-24/h7-17,19,25-26H,5-6,18H2,1-4H3,(H,29,32)

InChI Key

UUNGFYMMPSGBKS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14853667

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

539.72

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.743

Distribution Coefficient, logD

4.724

Water Solubility, LogSw

-4.45

Polar Surface Area

71.129

Acid Dissociation Constant (pKa)

8.76

Base Dissociation Constant (pKb)

-2.61

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.70

E456-0950 in Drug Discovery

Included in Screening Libraries

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

Serine Proteases Inhibitors Library (32732 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Cardiovascular
  • Skin
  • Metabolic
  • Immune system
  • Cancer
Targets:
  • Proteases
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with E456-0950 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E456-0950?
Check Price and Availability of E456-0950, 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 E456-0950 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E456-0950
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E456-0950
  • 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 E456-0950 available by request