S639-1041 Screening compound: N~1~-[(3S,4R)-4-[(dimethylamino)methyl]-1-(2-pyridyl)tetrahydro-1H-pyrrol-3-yl]-2-(3-fluorophenyl)acetamide

S639-1041 Screening compound: N~1~-[(3S,4R)-4-[(dimethylamino)methyl]-1-(2-pyridyl)tetrahydro-1H-pyrrol-3-yl]-2-(3-fluorophenyl)acetamide
S639-1041 Screening compound: N~1~-[(3S,4R)-4-[(dimethylamino)methyl]-1-(2-pyridyl)tetrahydro-1H-pyrrol-3-yl]-2-(3-fluorophenyl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-1041
N~1~-[(3S,4R)-4-[(dimethylamino)methyl]-1-(2-pyridyl)tetrahydro-1H-pyrrol-3-yl]-2-(3-fluorophenyl)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

S639-1041

Molecular Formula

C20H25FN4O (C20 H25 FN4 O)

Compound Name

N~1~-[(3S,4R)-4-[(dimethylamino)methyl]-1-(2-pyridyl)tetrahydro-1H-pyrrol-3-yl]-2-(3-fluorophenyl)acetamide

IUPAC name

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

SMILES

CN(C)C[C@@H](CN(C1)c2ncccc2)[C@H]1NC(Cc1cccc(F)c1)=O

InChI

InChI=1S/C20H25FN4O/c1-24(2)12-16-13-25(19-8-3-4-9-22-19)14-18(16)23-20(26)11-15-6-5-7-17(21)10-15/h3-10,16,18H,11-14H2,1-2H3,(H,23,26)/t16-,18-/m0/s1

InChI Key

VMLMGQIEACYCDW-WMZOPIPTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

356.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.150

Distribution Coefficient, logD

-0.046

Water Solubility, LogSw

-2.70

Polar Surface Area

40.446

Acid Dissociation Constant (pKa)

15.16

Base Dissociation Constant (pKb)

9.59

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

40.00

S639-1041 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S639-1041 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-1041?
Check Price and Availability of S639-1041, 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 S639-1041 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-1041
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-1041
  • 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 S639-1041 available by request