E771-0424 Screening compound: ethyl 2-{[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

E771-0424 Screening compound: ethyl 2-{[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
E771-0424 Screening compound: ethyl 2-{[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound E771-0424
ethyl 2-{[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

E771-0424

Molecular Formula

C25H27N3O3S (C25 H27 N3 O3 S)

Compound Name

ethyl 2-{[4-(1H-indol-3-yl)-1,2,3,6-tetrahydropyridine-1-carbonyl]amino}-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 2-{[4-(1H-indol-3-yl)-1236-tetrahydropyridine-1-carbonyl]amino}-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCOC(c1c(NC(N(CC2)CC=C2c2c[nH]c3c2cccc3)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C25H27N3O3S/c1-2-31-24(29)22-18-8-4-6-10-21(18)32-23(22)27-25(30)28-13-11-16(12-14-28)19-15-26-20-9-5-3-7-17(19)20/h3,5,7,9,11,15,26H,2,4,6,8,10,12-14H2,1H3,(H,27,30)

InChI Key

YAURYTFYZRSQJC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14917342

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

449.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.641

Distribution Coefficient, logD

4.605

Water Solubility, LogSw

-5.63

Polar Surface Area

55.775

Acid Dissociation Constant (pKa)

6.41

Base Dissociation Constant (pKb)

-3.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.00

E771-0424 in Drug Discovery

Included in Screening Libraries

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E771-0424 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E771-0424?
Check Price and Availability of E771-0424, 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 E771-0424 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E771-0424
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E771-0424
  • 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 E771-0424 available by request