E769-1406 Screening compound: 3-{[1-benzyl-2-(thiophen-2-yl)-1H-indol-3-yl]methyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

E769-1406 Screening compound: 3-{[1-benzyl-2-(thiophen-2-yl)-1H-indol-3-yl]methyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)urea
E769-1406 Screening compound: 3-{[1-benzyl-2-(thiophen-2-yl)-1H-indol-3-yl]methyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound E769-1406
3-{[1-benzyl-2-(thiophen-2-yl)-1H-indol-3-yl]methyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

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

E769-1406

Molecular Formula

C29H25N3O3S (C29 H25 N3 O3 S)

Compound Name

3-{[1-benzyl-2-(thiophen-2-yl)-1H-indol-3-yl]methyl}-1-(2,3-dihydro-1,4-benzodioxin-6-yl)urea

IUPAC name

3-{[1-benzyl-2-(thiophen-2-yl)-1H-indol-3-yl]methyl}-1-(23-dihydro-14-benzodioxin-6-yl)urea

SMILES

O=C(NCc1c(-c2cccs2)n(Cc2ccccc2)c2c1cccc2)Nc(cc1)cc2c1OCCO2

InChI

InChI=1S/C29H25N3O3S/c33-29(31-21-12-13-25-26(17-21)35-15-14-34-25)30-18-23-22-9-4-5-10-24(22)32(19-20-7-2-1-3-8-20)28(23)27-11-6-16-36-27/h1-13,16-17H,14-15,18-19H2,(H2,30,31,33)

InChI Key

LOKDSUBTZNXENS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27601679

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

495.6

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.704

Distribution Coefficient, logD

5.704

Water Solubility, LogSw

-6.15

Polar Surface Area

50.663

Acid Dissociation Constant (pKa)

12.75

Base Dissociation Constant (pKb)

0.91

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.80

E769-1406 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Anticancer Library (62698 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer

References: we are preparing a list of scientific research reports with E769-1406 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E769-1406?
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What is the minimum amount of E769-1406 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E769-1406
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E769-1406
  • 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 E769-1406 available by request