S639-1604 Screening compound: N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(4-pyridylmethyl)tetrahydro-1H-pyrrol-3-yl]-N'-(3-methoxybenzyl)urea

S639-1604 Screening compound: N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(4-pyridylmethyl)tetrahydro-1H-pyrrol-3-yl]-N'-(3-methoxybenzyl)urea
S639-1604 Screening compound: N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(4-pyridylmethyl)tetrahydro-1H-pyrrol-3-yl]-N'-(3-methoxybenzyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound S639-1604
N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(4-pyridylmethyl)tetrahydro-1H-pyrrol-3-yl]-N'-(3-methoxybenzyl)urea

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

S639-1604

Molecular Formula

C22H31N5O2 (C22 H31 N5 O2)

Compound Name

N-[(3S,4R)-4-[(dimethylamino)methyl]-1-(4-pyridylmethyl)tetrahydro-1H-pyrrol-3-yl]-N'-(3-methoxybenzyl)urea

IUPAC name

n/a

SMILES

CN(C)C[C@@H](CN(Cc1ccncc1)C1)[C@H]1NC(NCc1cc(OC)ccc1)=O

InChI

InChI=1S/C22H31N5O2/c1-26(2)14-19-15-27(13-17-7-9-23-10-8-17)16-21(19)25-22(28)24-12-18-5-4-6-20(11-18)29-3/h4-11,19,21H,12-16H2,1-3H3,(H2,24,25,28)/t19-,21-/m0/s1

InChI Key

BRBBCGLQTJJCSX-FPOVZHCZSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

397.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.777

Distribution Coefficient, logD

-1.414

Water Solubility, LogSw

-1.54

Polar Surface Area

59.934

Acid Dissociation Constant (pKa)

15.25

Base Dissociation Constant (pKb)

9.59

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

45.46

S639-1604 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antiviral Library (67538 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S639-1604 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S639-1604?
Check Price and Availability of S639-1604, 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 S639-1604 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S639-1604
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S639-1604
  • 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 S639-1604 available by request