S639-1163 Screening compound: N-benzyl-N'-[(3S,4R)-4-[(dimethylamino)methyl]-1-(2-pyridyl)tetrahydro-1H-pyrrol-3-yl]urea

S639-1163 Screening compound: N-benzyl-N'-[(3S,4R)-4-[(dimethylamino)methyl]-1-(2-pyridyl)tetrahydro-1H-pyrrol-3-yl]urea
S639-1163 Screening compound: N-benzyl-N'-[(3S,4R)-4-[(dimethylamino)methyl]-1-(2-pyridyl)tetrahydro-1H-pyrrol-3-yl]urea alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-1163
N-benzyl-N'-[(3S,4R)-4-[(dimethylamino)methyl]-1-(2-pyridyl)tetrahydro-1H-pyrrol-3-yl]urea

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

S639-1163

Molecular Formula

C20H27N5O (C20 H27 N5 O)

Compound Name

N-benzyl-N'-[(3S,4R)-4-[(dimethylamino)methyl]-1-(2-pyridyl)tetrahydro-1H-pyrrol-3-yl]urea

IUPAC name

1-benzyl-3-[(3S4R)-4-[(dimethylamino)methyl]-1-(pyridin-2-yl)pyrrolidin-3-yl]urea

SMILES

CN(C)C[C@@H](CN(C1)c2ncccc2)[C@H]1NC(NCc1ccccc1)=O

InChI

InChI=1S/C20H27N5O/c1-24(2)13-17-14-25(19-10-6-7-11-21-19)15-18(17)23-20(26)22-12-16-8-4-3-5-9-16/h3-11,17-18H,12-15H2,1-2H3,(H2,22,23,26)/t17-,18-/m0/s1

InChI Key

JEFYAEUJWSPGOR-ROUUACIJSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

353.47

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.776

Distribution Coefficient, logD

-0.201

Water Solubility, LogSw

-1.87

Polar Surface Area

51.193

Acid Dissociation Constant (pKa)

14.75

Base Dissociation Constant (pKb)

9.37

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

S639-1163 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 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)

Soluble Diversity Library (15920 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • 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 S639-1163 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-1163?
Check Price and Availability of S639-1163, 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 S639-1163 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-1163
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-1163
  • 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 S639-1163 available by request