E598-0531 Screening compound: 1-[3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carbonyl]azepane

E598-0531 Screening compound: 1-[3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carbonyl]azepane
E598-0531 Screening compound: 1-[3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carbonyl]azepane alternative view

Chemical Structure Depiction of ChemDiv screening compound E598-0531
1-[3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carbonyl]azepane

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

E598-0531

Molecular Formula

C21H26FN3O (C21 H26 FN3 O)

Compound Name

1-[3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carbonyl]azepane

IUPAC name

1-[3-(3-fluorophenyl)-5H6H7H8H9H-imidazo[15-a]azepine-1-carbonyl]azepane

SMILES

O=C(c1c(CCCCC2)n2c(-c2cccc(F)c2)n1)N1CCCCCC1

InChI

InChI=1S/C21H26FN3O/c22-17-10-8-9-16(15-17)20-23-19(18-11-4-3-7-14-25(18)20)21(26)24-12-5-1-2-6-13-24/h8-10,15H,1-7,11-14H2

InChI Key

PWIKCPRVCWXQEI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14902579

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

355.46

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.748

Distribution Coefficient, logD

4.748

Water Solubility, LogSw

-4.68

Polar Surface Area

28.058

Acid Dissociation Constant (pKa)

22.89

Base Dissociation Constant (pKb)

2.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

52.40

E598-0531 in Drug Discovery

Included in Screening Libraries

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with E598-0531 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E598-0531?
Check Price and Availability of E598-0531, 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 E598-0531 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E598-0531
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E598-0531
  • 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 E598-0531 available by request