S831-0428 Screening compound: 2-methoxy-1-[3-(pyridin-2-yl)-4-[(pyridin-4-yloxy)methyl]pyrrolidin-1-yl]ethan-1-one

S831-0428 Screening compound: 2-methoxy-1-[3-(pyridin-2-yl)-4-[(pyridin-4-yloxy)methyl]pyrrolidin-1-yl]ethan-1-one
S831-0428 Screening compound: 2-methoxy-1-[3-(pyridin-2-yl)-4-[(pyridin-4-yloxy)methyl]pyrrolidin-1-yl]ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S831-0428
2-methoxy-1-[3-(pyridin-2-yl)-4-[(pyridin-4-yloxy)methyl]pyrrolidin-1-yl]ethan-1-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

S831-0428

Molecular Formula

C18H21N3O3 (C18 H21 N3 O3)

Compound Name

2-methoxy-1-[3-(pyridin-2-yl)-4-[(pyridin-4-yloxy)methyl]pyrrolidin-1-yl]ethan-1-one

IUPAC name

2-methoxy-1-[(3S4S)-3-(pyridin-2-yl)-4-[(pyridin-4-yloxy)methyl]pyrrolidin-1-yl]ethan-1-one

SMILES

COCC(N(C[C@@H]1COc2ccncc2)C[C@@H]1c1ncccc1)=O

InChI

InChI=1S/C18H21N3O3/c1-23-13-18(22)21-10-14(12-24-15-5-8-19-9-6-15)16(11-21)17-4-2-3-7-20-17/h2-9,14,16H,10-13H2,1H3/t14-,16+/m0/s1

InChI Key

VZFCMBXTWOLPGE-GOEBONIOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

327.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.430

Distribution Coefficient, logD

0.430

Water Solubility, LogSw

-1.36

Polar Surface Area

50.720

Acid Dissociation Constant (pKa)

22.14

Base Dissociation Constant (pKb)

4.24

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

38.89

S831-0428 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

CNS MPO Library (28609 compounds)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S831-0428 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S831-0428?
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What is the minimum amount of S831-0428 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S831-0428
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S831-0428
  • 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 S831-0428 available by request