S689-2087 Screening compound: 1-[1-(1-methylcyclohexanecarbonyl)azetidin-3-yl]-5-oxo-N-[(pyridin-4-yl)methyl]pyrrolidine-3-carboxamide

S689-2087 Screening compound: 1-[1-(1-methylcyclohexanecarbonyl)azetidin-3-yl]-5-oxo-N-[(pyridin-4-yl)methyl]pyrrolidine-3-carboxamide
S689-2087 Screening compound: 1-[1-(1-methylcyclohexanecarbonyl)azetidin-3-yl]-5-oxo-N-[(pyridin-4-yl)methyl]pyrrolidine-3-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S689-2087
1-[1-(1-methylcyclohexanecarbonyl)azetidin-3-yl]-5-oxo-N-[(pyridin-4-yl)methyl]pyrrolidine-3-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

S689-2087

Molecular Formula

C22H30N4O3 (C22 H30 N4 O3)

Compound Name

1-[1-(1-methylcyclohexanecarbonyl)azetidin-3-yl]-5-oxo-N-[(pyridin-4-yl)methyl]pyrrolidine-3-carboxamide

IUPAC name

1-[1-(1-methylcyclohexanecarbonyl)azetidin-3-yl]-5-oxo-N-[(pyridin-4-yl)methyl]pyrrolidine-3-carboxamide

SMILES

CC1(CCCCC1)C(N(C1)CC1N(CC(C1)C(NCc2ccncc2)=O)C1=O)=O

InChI

InChI=1S/C22H30N4O3/c1-22(7-3-2-4-8-22)21(29)25-14-18(15-25)26-13-17(11-19(26)27)20(28)24-12-16-5-9-23-10-6-16/h5-6,9-10,17-18H,2-4,7-8,11-15H2,1H3,(H,24,28)/t17-/m1/s1

InChI Key

KANOOCLUCPBUQJ-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD32225681

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.51

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.387

Distribution Coefficient, logD

0.384

Water Solubility, LogSw

-1.17

Polar Surface Area

67.509

Acid Dissociation Constant (pKa)

12.85

Base Dissociation Constant (pKb)

5.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

63.64

S689-2087 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Mimetics
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S689-2087 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S689-2087?
Check Price and Availability of S689-2087, 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 S689-2087 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S689-2087
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S689-2087
  • 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 S689-2087 available by request