S639-0445 Screening compound: N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-1-ethyl-1H-pyrazole-3-carboxamide

S639-0445 Screening compound: N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-1-ethyl-1H-pyrazole-3-carboxamide
S639-0445 Screening compound: N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-1-ethyl-1H-pyrazole-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-0445
N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-1-ethyl-1H-pyrazole-3-carboxamide

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

S639-0445

Molecular Formula

C20H29N5O (C20 H29 N5 O)

Compound Name

N-{1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl}-1-ethyl-1H-pyrazole-3-carboxamide

IUPAC name

N-[(3S4R)-1-benzyl-4-[(dimethylamino)methyl]pyrrolidin-3-yl]-1-ethyl-1H-pyrazole-3-carboxamide

SMILES

CCn(cc1)nc1C(N[C@@H]1[C@@H](CN(C)C)CN(Cc2ccccc2)C1)=O

InChI

InChI=1S/C20H29N5O/c1-4-25-11-10-18(22-25)20(26)21-19-15-24(14-17(19)13-23(2)3)12-16-8-6-5-7-9-16/h5-11,17,19H,4,12-15H2,1-3H3,(H,21,26)/t17-,19-/m0/s1

InChI Key

WMWDESDSGDVXOL-HKUYNNGSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

355.48

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.139

Distribution Coefficient, logD

-0.928

Water Solubility, LogSw

-1.91

Polar Surface Area

46.813

Acid Dissociation Constant (pKa)

14.98

Base Dissociation Constant (pKb)

9.46

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

50.00

S639-0445 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

CNS BBB Library (22607 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
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S639-0445 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-0445?
Check Price and Availability of S639-0445, 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 S639-0445 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-0445
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-0445
  • 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 S639-0445 available by request