E986-0189 Screening compound: N~1~-(5-bromo-2-methoxybenzyl)-4-oxo-4-pyrido[2,3-b][1,4]benzoxazepin-5(6H)-ylbutanamide

E986-0189 Screening compound: N~1~-(5-bromo-2-methoxybenzyl)-4-oxo-4-pyrido[2,3-b][1,4]benzoxazepin-5(6H)-ylbutanamide
E986-0189 Screening compound: N~1~-(5-bromo-2-methoxybenzyl)-4-oxo-4-pyrido[2,3-b][1,4]benzoxazepin-5(6H)-ylbutanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E986-0189
N~1~-(5-bromo-2-methoxybenzyl)-4-oxo-4-pyrido[2,3-b][1,4]benzoxazepin-5(6H)-ylbutanamide

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

E986-0189

Molecular Formula

C24H22BrN3O4 (C24 H22 BrN3 O4)

Compound Name

N~1~-(5-bromo-2-methoxybenzyl)-4-oxo-4-pyrido[2,3-b][1,4]benzoxazepin-5(6H)-ylbutanamide

IUPAC name

N-[(5-bromo-2-methoxyphenyl)methyl]-4-{2-oxa-49-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3571214-hexaen-9-yl}-4-oxobutanamide

SMILES

COc(cc1)c(CNC(CCC(N(C2)c(cccn3)c3Oc3c2cccc3)=O)=O)cc1Br

InChI

InChI=1S/C24H22BrN3O4/c1-31-20-9-8-18(25)13-17(20)14-27-22(29)10-11-23(30)28-15-16-5-2-3-7-21(16)32-24-19(28)6-4-12-26-24/h2-9,12-13H,10-11,14-15H2,1H3,(H,27,29)

InChI Key

PKQRDHWHGQHEJF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14936130

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

496.36

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.985

Distribution Coefficient, logD

3.985

Water Solubility, LogSw

-4.13

Polar Surface Area

64.250

Acid Dissociation Constant (pKa)

12.94

Base Dissociation Constant (pKb)

-0.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.80

E986-0189 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

New Agro Library (44492 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Agro:
  • Agro
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E986-0189 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E986-0189?
Check Price and Availability of E986-0189, 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 E986-0189 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E986-0189
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E986-0189
  • 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 E986-0189 available by request