E645-2094 Screening compound: 6-[4-(4-cyclohexylpiperazino)-4-oxobutyl]pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one

E645-2094 Screening compound: 6-[4-(4-cyclohexylpiperazino)-4-oxobutyl]pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one
E645-2094 Screening compound: 6-[4-(4-cyclohexylpiperazino)-4-oxobutyl]pyrido[2,3-b][1,5]benzoxazepin-5(6H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound E645-2094
6-[4-(4-cyclohexylpiperazino)-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

E645-2094

Molecular Formula

C26H32N4O3 (C26 H32 N4 O3)

Compound Name

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

IUPAC name

10-[4-(4-cyclohexylpiperazin-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)CCN1C1CCCCC1

InChI

InChI=1S/C26H32N4O3/c31-24(29-18-16-28(17-19-29)20-8-2-1-3-9-20)13-7-15-30-22-11-4-5-12-23(22)33-25-21(26(30)32)10-6-14-27-25/h4-6,10-12,14,20H,1-3,7-9,13,15-19H2

InChI Key

FZRDIVRGOOWALO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14907728

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.57

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.064

Distribution Coefficient, logD

2.765

Water Solubility, LogSw

-3.69

Polar Surface Area

51.996

Acid Dissociation Constant (pKa)

23.66

Base Dissociation Constant (pKb)

7.40

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

50.00

E645-2094 in Drug Discovery

Included in Screening Libraries

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

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

GPCR Targeted Library (31838 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
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
  • Digestive system
  • Male
  • Female
  • Hemic and lymphatic
Targets:
  • GPCR
  • Kinases
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E645-2094 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E645-2094?
Check Price and Availability of E645-2094, 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 E645-2094 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E645-2094
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E645-2094
  • 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 E645-2094 available by request