S618-1949 Screening compound: (3S,4R)-3-(dimethylamino)-N~1~-(4-fluorobenzyl)-4-({[(methylamino)carbonyl]amino}methyl)tetrahydro-1(2H)-pyridinecarboxamide

S618-1949 Screening compound: (3S,4R)-3-(dimethylamino)-N~1~-(4-fluorobenzyl)-4-({[(methylamino)carbonyl]amino}methyl)tetrahydro-1(2H)-pyridinecarboxamide
S618-1949 Screening compound: (3S,4R)-3-(dimethylamino)-N~1~-(4-fluorobenzyl)-4-({[(methylamino)carbonyl]amino}methyl)tetrahydro-1(2H)-pyridinecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S618-1949
(3S,4R)-3-(dimethylamino)-N~1~-(4-fluorobenzyl)-4-({[(methylamino)carbonyl]amino}methyl)tetrahydro-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

S618-1949

Molecular Formula

C18H28FN5O2 (C18 H28 FN5 O2)

Compound Name

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

IUPAC name

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

SMILES

CNC(NC[C@H](CCN(C1)C(NCc(cc2)ccc2F)=O)[C@H]1N(C)C)=O

InChI

InChI=1S/C18H28FN5O2/c1-20-17(25)21-11-14-8-9-24(12-16(14)23(2)3)18(26)22-10-13-4-6-15(19)7-5-13/h4-7,14,16H,8-12H2,1-3H3,(H,22,26)(H2,20,21,25)/t14-,16+/m1/s1

InChI Key

UWAJGWGBNRTLNS-ZBFHGGJFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

365.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

9.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.331

Distribution Coefficient, logD

-2.849

Water Solubility, LogSw

-1.74

Polar Surface Area

64.243

Acid Dissociation Constant (pKa)

14.09

Base Dissociation Constant (pKb)

10.58

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

S618-1949 in Drug Discovery

Included in Screening Libraries

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S618-1949 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S618-1949?
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What is the minimum amount of S618-1949 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S618-1949
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S618-1949
  • 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 S618-1949 available by request