T991-0589 Screening compound: 1-BENZYL-3-{4-[2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)ACETYL]-1,4-DIAZEPAN-1-YL}PYRROLIDIN-2-ONE

T991-0589 Screening compound: 1-BENZYL-3-{4-[2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)ACETYL]-1,4-DIAZEPAN-1-YL}PYRROLIDIN-2-ONE
T991-0589 Screening compound: 1-BENZYL-3-{4-[2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)ACETYL]-1,4-DIAZEPAN-1-YL}PYRROLIDIN-2-ONE alternative view

Chemical Structure Depiction of ChemDiv screening compound T991-0589
1-BENZYL-3-{4-[2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)ACETYL]-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

T991-0589

Molecular Formula

C23H31N5O2 (C23 H31 N5 O2)

Compound Name

1-BENZYL-3-{4-[2-(3,5-DIMETHYL-1H-PYRAZOL-1-YL)ACETYL]-1,4-DIAZEPAN-1-YL}PYRROLIDIN-2-ONE

IUPAC name

n/a

SMILES

Cc1cc(C)nn1CC(N(CCC1)CCN1C(CCN1Cc2ccccc2)C1=O)=O

InChI

InChI=1S/C23H31N5O2/c1-18-15-19(2)28(24-18)17-22(29)26-11-6-10-25(13-14-26)21-9-12-27(23(21)30)16-20-7-4-3-5-8-20/h3-5,7-8,15,21H,6,9-14,16-17H2,1-2H3/t21-/m0/s1

InChI Key

ODRIWWOBOTZNRS-NRFANRHFSA-N

MDL Number (MFCD)

MFCD29028787

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.568

Distribution Coefficient, logD

0.560

Water Solubility, LogSw

-1.52

Polar Surface Area

50.048

Acid Dissociation Constant (pKa)

14.91

Base Dissociation Constant (pKb)

5.67

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

52.20

T991-0589 in Drug Discovery

Included in Screening Libraries

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)

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

References: we are preparing a list of scientific research reports with T991-0589 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound T991-0589?
Check Price and Availability of T991-0589, 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 T991-0589 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for T991-0589
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for T991-0589
  • 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 T991-0589 available by request