T991-0594 Screening compound: 3-(4-benzoyl-1,4-diazepan-1-yl)-1-benzylpyrrolidin-2-one

T991-0594 Screening compound: 3-(4-benzoyl-1,4-diazepan-1-yl)-1-benzylpyrrolidin-2-one
T991-0594 Screening compound: 3-(4-benzoyl-1,4-diazepan-1-yl)-1-benzylpyrrolidin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound T991-0594
3-(4-benzoyl-1,4-diazepan-1-yl)-1-benzylpyrrolidin-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

T991-0594

Molecular Formula

C23H27N3O2 (C23 H27 N3 O2)

Compound Name

3-(4-benzoyl-1,4-diazepan-1-yl)-1-benzylpyrrolidin-2-one

IUPAC name

3-(4-benzoyl-14-diazepan-1-yl)-1-benzylpyrrolidin-2-one

SMILES

O=C(c1ccccc1)N(CCC1)CCN1C(CCN1Cc2ccccc2)C1=O

InChI

InChI=1S/C23H27N3O2/c27-22(20-10-5-2-6-11-20)25-14-7-13-24(16-17-25)21-12-15-26(23(21)28)18-19-8-3-1-4-9-19/h1-6,8-11,21H,7,12-18H2/t21-/m0/s1

InChI Key

MKJXSSURDFZIDP-NRFANRHFSA-N

MDL Number (MFCD)

MFCD27624540

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

377.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.015

Distribution Coefficient, logD

2.013

Water Solubility, LogSw

-2.13

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

39.10

T991-0594 in Drug Discovery

Included in Screening Libraries

Bcl2-PPI Inhibitors Library (12246 compounds)

CNS BBB Library (22607 compounds)

CNS Targets (44014 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Hemic and lymphatic
  • Nervous system
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
  • Cyclic compounds
  • Mimetics

References: we are preparing a list of scientific research reports with T991-0594 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T991-0594?
Check Price and Availability of T991-0594, 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 T991-0594 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T991-0594
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T991-0594
  • 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 T991-0594 available by request