E645-0113 Screening compound: N~1~-[2-(1H-indol-3-yl)ethyl]-2-[5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]acetamide

Chemical Structure Depiction of ChemDiv screening compound E645-0113
N~1~-[2-(1H-indol-3-yl)ethyl]-2-[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)

Check Price and Availability

Shiptime: 1 week worldwide delivery in most cases

Compound Identifiers

ChemDiv Compound ID

E645-0113

Molecular Formula

C₂₄H₂₀N₄O₃ (C24 H20 N4 O3)

Compound Name

N~1~-[2-(1H-indol-3-yl)ethyl]-2-[5-oxopyrido[2,3-b][1,5]benzoxazepin-6(5H)-yl]acetamide

IUPAC name

N-[2-(1H-indol-3-yl)ethyl]-2-{9-oxo-2-oxa-410-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)461214-hexaen-10-yl}acetamide

SMILES

O=C(CN(c(cccc1)c1Oc1c2cccn1)C2=O)NCCc1c[nH]c2c1cccc2

InChI

InChI=1S/C24H20N4O3/c29-22(25-13-11-16-14-27-19-8-2-1-6-17(16)19)15-28-20-9-3-4-10-21(20)31-23-18(24(28)30)7-5-12-26-23/h1-10,12,14,27H,11,13,15H2,(H,25,29)

InChI Key

MRVRDFDPBJRBAS-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14907435

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.45

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

Partition Coefficient, logP

2.881

Distribution Coefficient, logD

2.881

Water Solubility, LogSw

-3.56

Polar Surface Area

66.716

Acid Dissociation Constant (pK_a)

14.53

Base Dissociation Constant (pK_b)

0.34

Number of Chiral Centers

0.00

Percent sp³ carbon bonding

12.50

E645-0113 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

Anti-infective Library (19449 compounds)

Antiviral HBV Library (10007 compounds)

Antiviral Library (67538 compounds)

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Targeted Diversity Library (40567 compounds)

Aurora A-B Kinases Targeted Library (9426 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:

Cancer
Female
Congenital
Skin
Infections
Immune system
animal
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:

Kinases
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 E645-0113 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E645-0113?
Check Price and Availability of E645-0113, 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 E645-0113 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.

Delivery options for E645-0113
ChemDiv sends parcels with Express services (UPS, WC).

1–2 days for small orders
2–4 weeks for large selections

Delivery formats for E645-0113

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 E645-0113 available by request