S722-1828 Screening compound: N-({4-[(1-acetylpiperidin-4-yl)methyl]phenyl}methyl)-N-cyclopropylisoquinoline-1-carboxamide

S722-1828 Screening compound: N-({4-[(1-acetylpiperidin-4-yl)methyl]phenyl}methyl)-N-cyclopropylisoquinoline-1-carboxamide
S722-1828 Screening compound: N-({4-[(1-acetylpiperidin-4-yl)methyl]phenyl}methyl)-N-cyclopropylisoquinoline-1-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S722-1828
N-({4-[(1-acetylpiperidin-4-yl)methyl]phenyl}methyl)-N-cyclopropylisoquinoline-1-carboxamide

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

S722-1828

Molecular Formula

C28H31N3O2 (C28 H31 N3 O2)

Compound Name

N-({4-[(1-acetylpiperidin-4-yl)methyl]phenyl}methyl)-N-cyclopropylisoquinoline-1-carboxamide

IUPAC name

N-({4-[(1-acetylpiperidin-4-yl)methyl]phenyl}methyl)-N-cyclopropylisoquinoline-1-carboxamide

SMILES

CC(N1CCC(Cc2ccc(CN(C3CC3)C(c3nccc4ccccc34)=O)cc2)CC1)=O

InChI

InChI=1S/C28H31N3O2/c1-20(32)30-16-13-22(14-17-30)18-21-6-8-23(9-7-21)19-31(25-10-11-25)28(33)27-26-5-3-2-4-24(26)12-15-29-27/h2-9,12,15,22,25H,10-11,13-14,16-19H2,1H3

InChI Key

YWWDSNJYWLNYAG-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31989079

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.57

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

4.379

Distribution Coefficient, logD

4.379

Water Solubility, LogSw

-4.08

Polar Surface Area

42.417

Acid Dissociation Constant (pKa)

24.63

Base Dissociation Constant (pKb)

1.01

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

39.29

S722-1828 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

KRAS-Targeted Library (16000 compounds)

Lipid Metabolism Library (9174 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S722-1828 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S722-1828?
Check Price and Availability of S722-1828, 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 S722-1828 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S722-1828
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S722-1828
  • 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 S722-1828 available by request