F065-0454 Screening compound: ethyl 4-{[2-(azepane-1-carbonyl)pyrrolidin-1-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate

F065-0454 Screening compound: ethyl 4-{[2-(azepane-1-carbonyl)pyrrolidin-1-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate
F065-0454 Screening compound: ethyl 4-{[2-(azepane-1-carbonyl)pyrrolidin-1-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound F065-0454
ethyl 4-{[2-(azepane-1-carbonyl)pyrrolidin-1-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate

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

F065-0454

Molecular Formula

C19H29N3O5S (C19 H29 N3 O5 S)

Compound Name

ethyl 4-{[2-(azepane-1-carbonyl)pyrrolidin-1-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate

IUPAC name

ethyl 4-{[2-(azepane-1-carbonyl)pyrrolidin-1-yl]sulfonyl}-1-methyl-1H-pyrrole-2-carboxylate

SMILES

CCOC(c1cc(S(N(CCC2)C2C(N2CCCCCC2)=O)(=O)=O)cn1C)=O

InChI

InChI=1S/C19H29N3O5S/c1-3-27-19(24)17-13-15(14-20(17)2)28(25,26)22-12-8-9-16(22)18(23)21-10-6-4-5-7-11-21/h13-14,16H,3-12H2,1-2H3/t16-/m0/s1

InChI Key

AEGPPBLUGGENNF-INIZCTEOSA-N

MDL Number (MFCD)

MFCD27098252

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.52

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.522

Distribution Coefficient, logD

1.522

Water Solubility, LogSw

-2.13

Polar Surface Area

72.829

Acid Dissociation Constant (pKa)

20.65

Base Dissociation Constant (pKb)

-0.37

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

68.40

F065-0454 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

GPCR Targeted Library (31838 compounds)

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Antiviral
  • Infections
  • Immune system
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 F065-0454 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F065-0454?
Check Price and Availability of F065-0454, 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 F065-0454 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F065-0454
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F065-0454
  • 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 F065-0454 available by request