S823-4444 Screening compound: 1-[3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one

S823-4444 Screening compound: 1-[3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one
S823-4444 Screening compound: 1-[3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S823-4444
1-[3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1H-imidazol-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

S823-4444

Molecular Formula

C13H22N4O2 (C13 H22 N4 O2)

Compound Name

1-[3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one

IUPAC name

1-[(3S4R)-3-(dimethylamino)-4-(hydroxymethyl)pyrrolidin-1-yl]-2-(2-methyl-1H-imidazol-1-yl)ethan-1-one

SMILES

Cc1nccn1CC(N(C[C@@H]1CO)C[C@@H]1N(C)C)=O

InChI

InChI=1S/C13H22N4O2/c1-10-14-4-5-16(10)8-13(19)17-6-11(9-18)12(7-17)15(2)3/h4-5,11-12,18H,6-9H2,1-3H3/t11-,12+/m0/s1

InChI Key

IYIDEHWDYRUJSZ-NWDGAFQWSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

266.34

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

-1.409

Distribution Coefficient, logD

-2.930

Water Solubility, LogSw

-0.65

Polar Surface Area

48.177

Acid Dissociation Constant (pKa)

16.08

Base Dissociation Constant (pKb)

8.91

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

69.23

S823-4444 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system
  • Nervous system
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with S823-4444 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S823-4444?
Check Price and Availability of S823-4444, 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 S823-4444 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S823-4444
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S823-4444
  • 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 S823-4444 available by request