S691-0004 Screening compound: 1-benzyl-5-methyl-2-[(pyrrolidin-3-yl)methyl]-1H-imidazole

S691-0004 Screening compound: 1-benzyl-5-methyl-2-[(pyrrolidin-3-yl)methyl]-1H-imidazole
S691-0004 Screening compound: 1-benzyl-5-methyl-2-[(pyrrolidin-3-yl)methyl]-1H-imidazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S691-0004
1-benzyl-5-methyl-2-[(pyrrolidin-3-yl)methyl]-1H-imidazole

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

S691-0004

Molecular Formula

C16H21N3 (C16 H21 N3)

Compound Name

1-benzyl-5-methyl-2-[(pyrrolidin-3-yl)methyl]-1H-imidazole

IUPAC name

1-benzyl-5-methyl-2-[(pyrrolidin-3-yl)methyl]-1H-imidazole

SMILES

Cc1cnc(CC2CNCC2)n1Cc1ccccc1

InChI

InChI=1S/C16H21N3/c1-13-10-18-16(9-15-7-8-17-11-15)19(13)12-14-5-3-2-4-6-14/h2-6,10,15,17H,7-9,11-12H2,1H3/t15-/m1/s1

InChI Key

XAHGPGWRDNIKRW-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD28897932

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

255.36

Hydrogen Bond Acceptors Count

2.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.361

Distribution Coefficient, logD

-1.740

Water Solubility, LogSw

-1.87

Polar Surface Area

24.578

Acid Dissociation Constant (pKa)

23.53

Base Dissociation Constant (pKb)

11.50

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.75

S691-0004 in Drug Discovery

Included in Screening Libraries

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

3D-Fragment Library (4274 compounds)

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

CNS BBB Library (22607 compounds)

CNS MPO Library (28609 compounds)

CNS Targets (44014 compounds)

CORONAVIRUS Library (20774 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Epitranscriptome Focused Small Molecule Library (20952 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • 3D
  • Fragments
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
  • Nervous system
  • Nervous system
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
  • Hemic and lymphatic
  • Congenital
  • Metabolic
Mechanism of action:
  • PPI modulators
  • Epigenetic

References: we are preparing a list of scientific research reports with S691-0004 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S691-0004?
Check Price and Availability of S691-0004, 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 S691-0004 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S691-0004
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S691-0004
  • 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 S691-0004 available by request