E645-0838 Screening compound: N~1~-[3-(butylsulfanyl)propyl]-2-[8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]acetamide

E645-0838 Screening compound: N~1~-[3-(butylsulfanyl)propyl]-2-[8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]acetamide
E645-0838 Screening compound: N~1~-[3-(butylsulfanyl)propyl]-2-[8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E645-0838
N~1~-[3-(butylsulfanyl)propyl]-2-[8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]acetamide

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

E645-0838

Molecular Formula

C21H24ClN3O3S (C21 H24 ClN3 O3 S)

Compound Name

N~1~-[3-(butylsulfanyl)propyl]-2-[8-chloro-5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]acetamide

IUPAC name

N-[3-(butylsulfanyl)propyl]-2-{13-chloro-9-oxo-2-oxa-410-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaen-10-yl}acetamide

SMILES

CCCCSCCCNC(CN(c(cc(cc1)Cl)c1Oc1c2cccn1)C2=O)=O

InChI

InChI=1S/C21H24ClN3O3S/c1-2-3-11-29-12-5-10-23-19(26)14-25-17-13-15(22)7-8-18(17)28-20-16(21(25)27)6-4-9-24-20/h4,6-9,13H,2-3,5,10-12,14H2,1H3,(H,23,26)

InChI Key

ZKKTZTUSOIDNGZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14907639

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

433.96

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.678

Distribution Coefficient, logD

3.678

Water Solubility, LogSw

-4.11

Polar Surface Area

57.117

Acid Dissociation Constant (pKa)

15.74

Base Dissociation Constant (pKb)

0.69

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

E645-0838 in Drug Discovery

Included in Screening Libraries

3D-Biodiversity Library (27607 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Selective Target Activity Profiling Library (14702 compounds)

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Recognition Elements PPI Library (24135 compounds)

Target Identification, Phenotypic Screening library (TIPS) (27612 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Antiviral
  • Infections
  • Immune system
  • Antiviral
  • Infections
  • Immune system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with E645-0838 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E645-0838?
Check Price and Availability of E645-0838, 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 E645-0838 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E645-0838
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E645-0838
  • 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 E645-0838 available by request