S564-0579 Screening compound: 6-{4-[(5-cyclopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}quinoline

S564-0579 Screening compound: 6-{4-[(5-cyclopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}quinoline
S564-0579 Screening compound: 6-{4-[(5-cyclopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}quinoline alternative view

Chemical Structure Depiction of ChemDiv screening compound S564-0579
6-{4-[(5-cyclopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}quinoline

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

S564-0579

Molecular Formula

C21H23N5O (C21 H23 N5 O)

Compound Name

6-{4-[(5-cyclopropyl-4H-1,2,4-triazol-3-yl)methyl]piperidine-1-carbonyl}quinoline

IUPAC name

6-{4-[(5-cyclopropyl-4H-124-triazol-3-yl)methyl]piperidine-1-carbonyl}quinoline

SMILES

O=C(c1cc2cccnc2cc1)N1CCC(Cc2nnc(C3CC3)[nH]2)CC1

InChI

InChI=1S/C21H23N5O/c27-21(17-5-6-18-16(13-17)2-1-9-22-18)26-10-7-14(8-11-26)12-19-23-20(25-24-19)15-3-4-15/h1-2,5-6,9,13-15H,3-4,7-8,10-12H2,(H,23,24,25)

InChI Key

LCEAHOOOXVXVNN-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31990696

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

361.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.341

Distribution Coefficient, logD

2.338

Water Solubility, LogSw

-2.88

Polar Surface Area

60.677

Acid Dissociation Constant (pKa)

8.18

Base Dissociation Constant (pKb)

7.07

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

42.86

S564-0579 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 Kinases Inhibitors Library (36801 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Nervous system
  • Hemic and lymphatic
  • Cardiovascular
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with S564-0579 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S564-0579?
Check Price and Availability of S564-0579, 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 S564-0579 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S564-0579
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S564-0579
  • 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 S564-0579 available by request