E456-0572 Screening compound: 4-(2,3-dihydro-1H-indole-1-carbonyl)-2-(2-methoxyethyl)-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinolin-1-one

E456-0572 Screening compound: 4-(2,3-dihydro-1H-indole-1-carbonyl)-2-(2-methoxyethyl)-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinolin-1-one
E456-0572 Screening compound: 4-(2,3-dihydro-1H-indole-1-carbonyl)-2-(2-methoxyethyl)-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinolin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E456-0572
4-(2,3-dihydro-1H-indole-1-carbonyl)-2-(2-methoxyethyl)-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinolin-1-one

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

E456-0572

Molecular Formula

C25H24N2O3S (C25 H24 N2 O3 S)

Compound Name

4-(2,3-dihydro-1H-indole-1-carbonyl)-2-(2-methoxyethyl)-3-(thiophen-2-yl)-1,2,3,4-tetrahydroisoquinolin-1-one

IUPAC name

4-(23-dihydro-1H-indole-1-carbonyl)-2-(2-methoxyethyl)-3-(thiophen-2-yl)-1234-tetrahydroisoquinolin-1-one

SMILES

COCCN(C(C(C(N(CC1)c2c1cccc2)=O)c1c2cccc1)c1cccs1)C2=O

InChI

InChI=1S/C25H24N2O3S/c1-30-15-14-27-23(21-11-6-16-31-21)22(18-8-3-4-9-19(18)24(27)28)25(29)26-13-12-17-7-2-5-10-20(17)26/h2-11,16,22-23H,12-15H2,1H3

InChI Key

DLJJFSYDCCPRMQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14853461

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

432.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

3.599

Distribution Coefficient, logD

3.598

Water Solubility, LogSw

-3.71

Polar Surface Area

40.941

Acid Dissociation Constant (pKa)

10.98

Base Dissociation Constant (pKb)

-0.78

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

28.00

E456-0572 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MDM2-p53 interaction inhibitors Library (21687 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
Mechanism of action:
  • PPI modulators
Agro:
  • Agro

References: we are preparing a list of scientific research reports with E456-0572 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E456-0572?
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What is the minimum amount of E456-0572 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E456-0572
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E456-0572
  • 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 E456-0572 available by request