S639-2066 Screening compound: N~3~-{(3S,4R)-4-[(dimethylamino)methyl]-1-[(methylamino)carbonyl]tetrahydro-1H-pyrrol-3-yl}nicotinamide

S639-2066 Screening compound: N~3~-{(3S,4R)-4-[(dimethylamino)methyl]-1-[(methylamino)carbonyl]tetrahydro-1H-pyrrol-3-yl}nicotinamide
S639-2066 Screening compound: N~3~-{(3S,4R)-4-[(dimethylamino)methyl]-1-[(methylamino)carbonyl]tetrahydro-1H-pyrrol-3-yl}nicotinamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-2066
N~3~-{(3S,4R)-4-[(dimethylamino)methyl]-1-[(methylamino)carbonyl]tetrahydro-1H-pyrrol-3-yl}nicotinamide

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

S639-2066

Molecular Formula

C15H23N5O2 (C15 H23 N5 O2)

Compound Name

N~3~-{(3S,4R)-4-[(dimethylamino)methyl]-1-[(methylamino)carbonyl]tetrahydro-1H-pyrrol-3-yl}nicotinamide

IUPAC name

N-[(3S4R)-4-[(dimethylamino)methyl]-1-(methylcarbamoyl)pyrrolidin-3-yl]pyridine-3-carboxamide

SMILES

CNC(N(C[C@@H]1CN(C)C)C[C@@H]1NC(c1cnccc1)=O)=O

InChI

InChI=1S/C15H23N5O2/c1-16-15(22)20-9-12(8-19(2)3)13(10-20)18-14(21)11-5-4-6-17-7-11/h4-7,12-13H,8-10H2,1-3H3,(H,16,22)(H,18,21)/t12-,13-/m1/s1

InChI Key

XPHZNZBSAUEZGT-CHWSQXEVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

305.38

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.599

Distribution Coefficient, logD

-3.135

Water Solubility, LogSw

-0.72

Polar Surface Area

65.426

Acid Dissociation Constant (pKa)

14.49

Base Dissociation Constant (pKb)

9.93

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

53.33

S639-2066 in Drug Discovery

Included in Screening Libraries

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

Antiviral Library (67538 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Cyclic compounds
Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S639-2066 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-2066?
Check Price and Availability of S639-2066, 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 S639-2066 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-2066
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-2066
  • 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 S639-2066 available by request