T991-0494 Screening compound: 1-BENZYL-3-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YLCARBONYL)-1,4-DIAZEPAN-1-YL]-2-PYRROLIDINONE

T991-0494 Screening compound: 1-BENZYL-3-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YLCARBONYL)-1,4-DIAZEPAN-1-YL]-2-PYRROLIDINONE
T991-0494 Screening compound: 1-BENZYL-3-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YLCARBONYL)-1,4-DIAZEPAN-1-YL]-2-PYRROLIDINONE alternative view

Chemical Structure Depiction of ChemDiv screening compound T991-0494
1-BENZYL-3-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YLCARBONYL)-1,4-DIAZEPAN-1-YL]-2-PYRROLIDINONE

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

T991-0494

Molecular Formula

C25H29N3O4 (C25 H29 N3 O4)

Compound Name

1-BENZYL-3-[4-(2,3-DIHYDRO-1,4-BENZODIOXIN-2-YLCARBONYL)-1,4-DIAZEPAN-1-YL]-2-PYRROLIDINONE

IUPAC name

n/a

SMILES

O=C(C1Oc(cccc2)c2OC1)N(CCC1)CCN1C(CCN1Cc2ccccc2)C1=O

InChI

InChI=1S/C25H29N3O4/c29-24-20(11-14-28(24)17-19-7-2-1-3-8-19)26-12-6-13-27(16-15-26)25(30)23-18-31-21-9-4-5-10-22(21)32-23/h1-5,7-10,20,23H,6,11-18H2

InChI Key

LEAYLTLNWJAXQK-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD29031365

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.255

Distribution Coefficient, logD

2.238

Water Solubility, LogSw

-2.47

Polar Surface Area

52.006

Acid Dissociation Constant (pKa)

14.91

Base Dissociation Constant (pKb)

6.01

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

44.00

T991-0494 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

Bcl2-PPI Inhibitors Library (12246 compounds)

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

GPCR Targeted Library (31838 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Hemic and lymphatic
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Targets:
  • GPCR
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with T991-0494 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T991-0494?
Check Price and Availability of T991-0494, 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 T991-0494 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T991-0494
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T991-0494
  • 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 T991-0494 available by request