S059-0087 Screening compound: N-[1-(2H-1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]pyridin-3-amine

S059-0087 Screening compound: N-[1-(2H-1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]pyridin-3-amine
S059-0087 Screening compound: N-[1-(2H-1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]pyridin-3-amine alternative view

Chemical Structure Depiction of ChemDiv screening compound S059-0087
N-[1-(2H-1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]pyridin-3-amine

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

S059-0087

Molecular Formula

C17H17N3O3 (C17 H17 N3 O3)

Compound Name

N-[1-(2H-1,3-benzodioxole-5-carbonyl)pyrrolidin-3-yl]pyridin-3-amine

IUPAC name

N-[1-(2H-13-benzodioxole-5-carbonyl)pyrrolidin-3-yl]pyridin-3-amine

SMILES

O=C(c(cc1)cc2c1OCO2)N(CC1)CC1Nc1cnccc1

InChI

InChI=1S/C17H17N3O3/c21-17(12-3-4-15-16(8-12)23-11-22-15)20-7-5-14(10-20)19-13-2-1-6-18-9-13/h1-4,6,8-9,14,19H,5,7,10-11H2/t14-/m1/s1

InChI Key

AELFNZAMWOETOP-CQSZACIVSA-N

MDL Number (MFCD)

MFCD29030776

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

311.34

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.683

Distribution Coefficient, logD

1.533

Water Solubility, LogSw

-1.61

Polar Surface Area

53.587

Acid Dissociation Constant (pKa)

22.15

Base Dissociation Constant (pKb)

7.02

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

29.40

S059-0087 in Drug Discovery

Included in Screening Libraries

Anti-Aging Library (44940 compounds)

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

CNS BBB Library (22607 compounds)

SmartTM Library (51161 compounds)

Soluble Diversity Library (15920 compounds)

Anti-HIV1 Library (19540 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Metabolic
  • Immune system
  • Nervous system
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Cardiovascular
Mechanism of action:
  • Epigenetic
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S059-0087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S059-0087?
Check Price and Availability of S059-0087, 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 S059-0087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S059-0087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S059-0087
  • 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 S059-0087 available by request