S639-9220 Screening compound: N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)acetamide

S639-9220 Screening compound: N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)acetamide
S639-9220 Screening compound: N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-9220
N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)acetamide

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

S639-9220

Molecular Formula

C23H31N3O2 (C23 H31 N3 O2)

Compound Name

N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-2-(3-methoxyphenyl)acetamide

IUPAC name

N-[(3S4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-2-(3-methoxyphenyl)acetamide

SMILES

CN(C)C[C@@H](CN(Cc1ccccc1)C1)[C@H]1NC(Cc1cc(OC)ccc1)=O

InChI

InChI=1S/C23H31N3O2/c1-25(2)15-20-16-26(14-18-8-5-4-6-9-18)17-22(20)24-23(27)13-19-10-7-11-21(12-19)28-3/h4-12,20,22H,13-17H2,1-3H3,(H,24,27)/t20-,22-/m0/s1

InChI Key

UMXTXYXLUUUBHV-UNMCSNQZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

381.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.344

Distribution Coefficient, logD

0.220

Water Solubility, LogSw

-2.86

Polar Surface Area

39.758

Acid Dissociation Constant (pKa)

15.06

Base Dissociation Constant (pKb)

9.52

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

43.48

S639-9220 in Drug Discovery

Included in Screening Libraries

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

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Targets:
  • GPCR
  • Ion Channels

References: we are preparing a list of scientific research reports with S639-9220 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-9220?
Check Price and Availability of S639-9220, 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 S639-9220 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-9220
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-9220
  • 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 S639-9220 available by request