S617-0870 Screening compound: N~3~-[(3S,4S)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)hexahydro-3-pyridinyl]nicotinamide

S617-0870 Screening compound: N~3~-[(3S,4S)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)hexahydro-3-pyridinyl]nicotinamide
S617-0870 Screening compound: N~3~-[(3S,4S)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)hexahydro-3-pyridinyl]nicotinamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S617-0870
N~3~-[(3S,4S)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)hexahydro-3-pyridinyl]nicotinamide

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

S617-0870

Molecular Formula

C19H27N5O2 (C19 H27 N5 O2)

Compound Name

N~3~-[(3S,4S)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)hexahydro-3-pyridinyl]nicotinamide

IUPAC name

N-[(3S4S)-1-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-4-(hydroxymethyl)piperidin-3-yl]pyridine-3-carboxamide

SMILES

CCn1ncc(CN(CC[C@H]2CO)C[C@@H]2NC(c2cnccc2)=O)c1C

InChI

InChI=1S/C19H27N5O2/c1-3-24-14(2)17(10-21-24)11-23-8-6-16(13-25)18(12-23)22-19(26)15-5-4-7-20-9-15/h4-5,7,9-10,16,18,25H,3,6,8,11-13H2,1-2H3,(H,22,26)/t16-,18-/m0/s1

InChI Key

IEZAVFTXBICWSQ-WMZOPIPTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

357.46

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

-0.050

Distribution Coefficient, logD

-3.909

Water Solubility, LogSw

-0.88

Polar Surface Area

68.799

Acid Dissociation Constant (pKa)

13.17

Base Dissociation Constant (pKb)

11.26

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

52.63

S617-0870 in Drug Discovery

Included in Screening Libraries

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)

Anti-HIV1 Library (19540 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S617-0870 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S617-0870?
Check Price and Availability of S617-0870, 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 S617-0870 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S617-0870
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S617-0870
  • 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 S617-0870 available by request