S831-0279 Screening compound: 1H-imidazol-4-yl{(3S,4S)-3-(2-pyridyl)-4-[(3-pyridyloxy)methyl]tetrahydro-1H-pyrrol-1-yl}methanone

S831-0279 Screening compound: 1H-imidazol-4-yl{(3S,4S)-3-(2-pyridyl)-4-[(3-pyridyloxy)methyl]tetrahydro-1H-pyrrol-1-yl}methanone
S831-0279 Screening compound: 1H-imidazol-4-yl{(3S,4S)-3-(2-pyridyl)-4-[(3-pyridyloxy)methyl]tetrahydro-1H-pyrrol-1-yl}methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S831-0279
1H-imidazol-4-yl{(3S,4S)-3-(2-pyridyl)-4-[(3-pyridyloxy)methyl]tetrahydro-1H-pyrrol-1-yl}methanone

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

S831-0279

Molecular Formula

C19H19N5O2 (C19 H19 N5 O2)

Compound Name

1H-imidazol-4-yl{(3S,4S)-3-(2-pyridyl)-4-[(3-pyridyloxy)methyl]tetrahydro-1H-pyrrol-1-yl}methanone

IUPAC name

2-[(3S4S)-1-(1H-imidazole-4-carbonyl)-4-[(pyridin-3-yloxy)methyl]pyrrolidin-3-yl]pyridine

SMILES

O=C(c1c[nH]cn1)N(C[C@@H]1COc2cnccc2)C[C@@H]1c1ncccc1

InChI

InChI=1S/C19H19N5O2/c25-19(18-9-21-13-23-18)24-10-14(12-26-15-4-3-6-20-8-15)16(11-24)17-5-1-2-7-22-17/h1-9,13-14,16H,10-12H2,(H,21,23)/t14-,16+/m0/s1

InChI Key

JPLOFONVXMMNHY-GOEBONIOSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

349.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.016

Distribution Coefficient, logD

1.011

Water Solubility, LogSw

-1.62

Polar Surface Area

63.940

Acid Dissociation Constant (pKa)

12.07

Base Dissociation Constant (pKb)

5.47

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

26.32

S831-0279 in Drug Discovery

Included in Screening Libraries

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)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S831-0279 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S831-0279?
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What is the minimum amount of S831-0279 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S831-0279
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S831-0279
  • 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 S831-0279 available by request