Y031-4945 Screening compound: 1-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide

Y031-4945 Screening compound: 1-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide
Y031-4945 Screening compound: 1-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound Y031-4945
1-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide

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

Y031-4945

Molecular Formula

C16H19N3O2 (C16 H19 N3 O2)

Compound Name

1-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide

IUPAC name

1-butyl-N-(4-cyanophenyl)-5-oxopyrrolidine-3-carboxamide

SMILES

CCCCN(CC(C1)C(Nc(cc2)ccc2C#N)=O)C1=O

InChI

InChI=1S/C16H19N3O2/c1-2-3-8-19-11-13(9-15(19)20)16(21)18-14-6-4-12(10-17)5-7-14/h4-7,13H,2-3,8-9,11H2,1H3,(H,18,21)/t13-/m1/s1

InChI Key

SHTOANUGIVEUKE-CYBMUJFWSA-N

MDL Number (MFCD)

MFCD08092471

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

285.35

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.456

Distribution Coefficient, logD

1.454

Water Solubility, LogSw

-2.05

Polar Surface Area

57.832

Acid Dissociation Constant (pKa)

9.69

Base Dissociation Constant (pKb)

-0.89

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.80

Y031-4945 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

CNS MPO Library (28609 compounds)

RAR (Nuclear receptors) Ligands Library (6524 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system
  • Cancer
  • Respiratory tract
  • Eye
  • Male
  • Female
  • Hemic and lymphatic
  • Congenital
  • Skin
  • Endocrine
  • Immune system
Targets:
  • Nuclear receptors
Mechanism of action:
  • Receptor's ligands

References: we are preparing a list of scientific research reports with Y031-4945 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound Y031-4945?
Check Price and Availability of Y031-4945, 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 Y031-4945 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for Y031-4945
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for Y031-4945
  • 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 Y031-4945 available by request