S639-9280 Screening compound: 3-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-1-cyclohexylurea

S639-9280 Screening compound: 3-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-1-cyclohexylurea
S639-9280 Screening compound: 3-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-1-cyclohexylurea alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-9280
3-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-1-cyclohexylurea

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

S639-9280

Molecular Formula

C21H34N4O (C21 H34 N4 O)

Compound Name

3-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-1-cyclohexylurea

IUPAC name

3-[(3S4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-cyclohexylurea

SMILES

CN(C)C[C@@H](CN(Cc1ccccc1)C1)[C@H]1NC(NC1CCCCC1)=O

InChI

InChI=1S/C21H34N4O/c1-24(2)14-18-15-25(13-17-9-5-3-6-10-17)16-20(18)23-21(26)22-19-11-7-4-8-12-19/h3,5-6,9-10,18-20H,4,7-8,11-16H2,1-2H3,(H2,22,23,26)/t18-,20-/m0/s1

InChI Key

JACYXWVSOWMMPG-ICSRJNTNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

358.53

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.640

Distribution Coefficient, logD

-0.602

Water Solubility, LogSw

-2.82

Polar Surface Area

42.687

Acid Dissociation Constant (pKa)

17.22

Base Dissociation Constant (pKb)

10.64

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

66.67

S639-9280 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Anti-HIV1 Library (19540 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system

References: we are preparing a list of scientific research reports with S639-9280 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-9280?
Check Price and Availability of S639-9280, 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 S639-9280 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-9280
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-9280
  • 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 S639-9280 available by request