S639-1693 Screening compound: 4-chloro-N~1~-{(3S,4R)-4-[(dimethylamino)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}-2-methoxybenzamide

S639-1693 Screening compound: 4-chloro-N~1~-{(3S,4R)-4-[(dimethylamino)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}-2-methoxybenzamide
S639-1693 Screening compound: 4-chloro-N~1~-{(3S,4R)-4-[(dimethylamino)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}-2-methoxybenzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-1693
4-chloro-N~1~-{(3S,4R)-4-[(dimethylamino)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}-2-methoxybenzamide

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

S639-1693

Molecular Formula

C20H30ClN3O3 (C20 H30 ClN3 O3)

Compound Name

4-chloro-N~1~-{(3S,4R)-4-[(dimethylamino)methyl]-1-tetrahydro-2H-pyran-4-yltetrahydro-1H-pyrrol-3-yl}-2-methoxybenzamide

IUPAC name

4-chloro-N-[(3S4R)-4-[(dimethylamino)methyl]-1-(oxan-4-yl)pyrrolidin-3-yl]-2-methoxybenzamide

SMILES

CN(C)C[C@@H](CN(C1)C2CCOCC2)[C@H]1NC(c(ccc(Cl)c1)c1OC)=O

InChI

InChI=1S/C20H30ClN3O3/c1-23(2)11-14-12-24(16-6-8-27-9-7-16)13-18(14)22-20(25)17-5-4-15(21)10-19(17)26-3/h4-5,10,14,16,18H,6-9,11-13H2,1-3H3,(H,22,25)/t14-,18-/m0/s1

InChI Key

DHVUBDZQHAJSJT-KSSFIOAISA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

395.93

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.377

Distribution Coefficient, logD

0.265

Water Solubility, LogSw

-3.50

Polar Surface Area

47.520

Acid Dissociation Constant (pKa)

11.95

Base Dissociation Constant (pKb)

9.51

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

65.00

S639-1693 in Drug Discovery

Included in Screening Libraries

Antiviral Library (67538 compounds)

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

Neurotransmitter Transporter Inhibitors Library (11024 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Antiviral
  • Infections
  • Immune system
  • Nervous system
Targets:
  • GPCR
  • Ion Channels
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S639-1693 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-1693?
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What is the minimum amount of S639-1693 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-1693
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-1693
  • 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 S639-1693 available by request