S618-1944 Screening compound: (3S,4R)-3-(dimethylamino)-4-({[(methylamino)carbonyl]amino}methyl)-N~1~-phenethyltetrahydro-1(2H)-pyridinecarboxamide

S618-1944 Screening compound: (3S,4R)-3-(dimethylamino)-4-({[(methylamino)carbonyl]amino}methyl)-N~1~-phenethyltetrahydro-1(2H)-pyridinecarboxamide
S618-1944 Screening compound: (3S,4R)-3-(dimethylamino)-4-({[(methylamino)carbonyl]amino}methyl)-N~1~-phenethyltetrahydro-1(2H)-pyridinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S618-1944
(3S,4R)-3-(dimethylamino)-4-({[(methylamino)carbonyl]amino}methyl)-N~1~-phenethyltetrahydro-1(2H)-pyridinecarboxamide

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

S618-1944

Molecular Formula

C19H31N5O2 (C19 H31 N5 O2)

Compound Name

(3S,4R)-3-(dimethylamino)-4-({[(methylamino)carbonyl]amino}methyl)-N~1~-phenethyltetrahydro-1(2H)-pyridinecarboxamide

IUPAC name

(3S4R)-3-(dimethylamino)-4-{[(methylcarbamoyl)amino]methyl}-N-(2-phenylethyl)piperidine-1-carboxamide

SMILES

CNC(NC[C@H](CCN(C1)C(NCCc2ccccc2)=O)[C@H]1N(C)C)=O

InChI

InChI=1S/C19H31N5O2/c1-20-18(25)22-13-16-10-12-24(14-17(16)23(2)3)19(26)21-11-9-15-7-5-4-6-8-15/h4-8,16-17H,9-14H2,1-3H3,(H,21,26)(H2,20,22,25)/t16-,17+/m1/s1

InChI Key

PLWNLQDNSHEPTA-SJORKVTESA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.49

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.718

Distribution Coefficient, logD

-2.461

Water Solubility, LogSw

-1.73

Polar Surface Area

64.085

Acid Dissociation Constant (pKa)

15.45

Base Dissociation Constant (pKb)

10.58

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.89

S618-1944 in Drug Discovery

Included in Screening Libraries

Anti-Inflammatory Library (24602 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)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S618-1944 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S618-1944?
Check Price and Availability of S618-1944, 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 S618-1944 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S618-1944
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S618-1944
  • 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 S618-1944 available by request