E598-0591 Screening compound: N-{3-[benzyl(ethyl)amino]propyl}-3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carboxamide

E598-0591 Screening compound: N-{3-[benzyl(ethyl)amino]propyl}-3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carboxamide
E598-0591 Screening compound: N-{3-[benzyl(ethyl)amino]propyl}-3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound E598-0591
N-{3-[benzyl(ethyl)amino]propyl}-3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carboxamide

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

E598-0591

Molecular Formula

C27H33FN4O (C27 H33 FN4 O)

Compound Name

N-{3-[benzyl(ethyl)amino]propyl}-3-(3-fluorophenyl)-5H,6H,7H,8H,9H-imidazo[1,5-a]azepine-1-carboxamide

IUPAC name

N-{3-[benzyl(ethyl)amino]propyl}-3-(3-fluorophenyl)-5H6H7H8H9H-imidazo[15-a]azepine-1-carboxamide

SMILES

CCN(CCCNC(c1c(CCCCC2)n2c(-c2cccc(F)c2)n1)=O)Cc1ccccc1

InChI

InChI=1S/C27H33FN4O/c1-2-31(20-21-11-5-3-6-12-21)17-10-16-29-27(33)25-24-15-7-4-8-18-32(24)26(30-25)22-13-9-14-23(28)19-22/h3,5-6,9,11-14,19H,2,4,7-8,10,15-18,20H2,1H3,(H,29,33)

InChI Key

GHKPEGXCPYSUCB-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14902627

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

448.58

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.040

Distribution Coefficient, logD

3.450

Water Solubility, LogSw

-4.46

Polar Surface Area

39.020

Acid Dissociation Constant (pKa)

15.08

Base Dissociation Constant (pKb)

8.98

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

40.70

E598-0591 in Drug Discovery

Included in Screening Libraries

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with E598-0591 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound E598-0591?
Check Price and Availability of E598-0591, 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 E598-0591 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for E598-0591
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for E598-0591
  • 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 E598-0591 available by request