E645-2085 Screening compound: 6-[4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one

E645-2085 Screening compound: 6-[4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one
E645-2085 Screening compound: 6-[4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E645-2085
6-[4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzoxazepin-5(6H)-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

E645-2085

Molecular Formula

C24H21N3O3 (C24 H21 N3 O3)

Compound Name

6-[4-(2,3-dihydro-1H-indol-1-yl)-4-oxobutyl]pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one

IUPAC name

10-[4-(23-dihydro-1H-indol-1-yl)-4-oxobutyl]-2-oxa-410-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaen-9-one

SMILES

O=C(CCCN(c(cccc1)c1Oc1c2cccn1)C2=O)N(CC1)c2c1cccc2

InChI

InChI=1S/C24H21N3O3/c28-22(26-16-13-17-7-1-2-9-19(17)26)12-6-15-27-20-10-3-4-11-21(20)30-23-18(24(27)29)8-5-14-25-23/h1-5,7-11,14H,6,12-13,15-16H2

InChI Key

IKSQSFBNEKZCBG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14907727

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.498

Distribution Coefficient, logD

3.498

Water Solubility, LogSw

-3.70

Polar Surface Area

47.933

Acid Dissociation Constant (pKa)

21.82

Base Dissociation Constant (pKb)

0.81

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.83

E645-2085 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

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

Cardiovascular Library (22201 compounds)

Protein-Protein Interaction Library (218420 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
  • Cardiovascular
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Mechanism of action:
  • PPI modulators
  • PPI modulators
Targets:
  • Kinases
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E645-2085 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E645-2085?
Check Price and Availability of E645-2085, 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 E645-2085 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E645-2085
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E645-2085
  • 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 E645-2085 available by request