T991-0489 Screening compound: 1-benzyl-3-{4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl}pyrrolidin-2-one

T991-0489 Screening compound: 1-benzyl-3-{4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl}pyrrolidin-2-one
T991-0489 Screening compound: 1-benzyl-3-{4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl}pyrrolidin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound T991-0489
1-benzyl-3-{4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl}pyrrolidin-2-one

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

T991-0489

Molecular Formula

C24H26F3N3O2 (C24 H26 F3 N3 O2)

Compound Name

1-benzyl-3-{4-[3-(trifluoromethyl)benzoyl]-1,4-diazepan-1-yl}pyrrolidin-2-one

IUPAC name

1-benzyl-3-{4-[3-(trifluoromethyl)benzoyl]-14-diazepan-1-yl}pyrrolidin-2-one

SMILES

O=C(c1cccc(C(F)(F)F)c1)N(CCC1)CCN1C(CCN1Cc2ccccc2)C1=O

InChI

InChI=1S/C24H26F3N3O2/c25-24(26,27)20-9-4-8-19(16-20)22(31)29-12-5-11-28(14-15-29)21-10-13-30(23(21)32)17-18-6-2-1-3-7-18/h1-4,6-9,16,21H,5,10-15,17H2/t21-/m0/s1

InChI Key

CEFLQRHKYKDYPO-NRFANRHFSA-N

MDL Number (MFCD)

MFCD29028791

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

445.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.839

Distribution Coefficient, logD

2.837

Water Solubility, LogSw

-3.20

Polar Surface Area

36.569

Acid Dissociation Constant (pKa)

14.91

Base Dissociation Constant (pKb)

5.07

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

41.70

T991-0489 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)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Cancer
  • Hemic and lymphatic
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Targets:
  • GPCR
  • Ion Channels
Structure:
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with T991-0489 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T991-0489?
Check Price and Availability of T991-0489, 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 T991-0489 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T991-0489
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T991-0489
  • 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 T991-0489 available by request