S591-0598 Screening compound: 1-(oxan-4-yl)-3-(propan-2-yl)-1-{1-[4-(propan-2-yl)benzoyl]azetidin-3-yl}urea

S591-0598 Screening compound: 1-(oxan-4-yl)-3-(propan-2-yl)-1-{1-[4-(propan-2-yl)benzoyl]azetidin-3-yl}urea
S591-0598 Screening compound: 1-(oxan-4-yl)-3-(propan-2-yl)-1-{1-[4-(propan-2-yl)benzoyl]azetidin-3-yl}urea alternative view

Chemical Structure Depiction of ChemDiv screening compound S591-0598
1-(oxan-4-yl)-3-(propan-2-yl)-1-{1-[4-(propan-2-yl)benzoyl]azetidin-3-yl}urea

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

S591-0598

Molecular Formula

C22H33N3O3 (C22 H33 N3 O3)

Compound Name

1-(oxan-4-yl)-3-(propan-2-yl)-1-{1-[4-(propan-2-yl)benzoyl]azetidin-3-yl}urea

IUPAC name

1-(oxan-4-yl)-3-(propan-2-yl)-1-{1-[4-(propan-2-yl)benzoyl]azetidin-3-yl}urea

SMILES

CC(C)c(cc1)ccc1C(N(C1)CC1N(C1CCOCC1)C(NC(C)C)=O)=O

InChI

InChI=1S/C22H33N3O3/c1-15(2)17-5-7-18(8-6-17)21(26)24-13-20(14-24)25(22(27)23-16(3)4)19-9-11-28-12-10-19/h5-8,15-16,19-20H,9-14H2,1-4H3,(H,23,27)

InChI Key

GSYWKISMNZMYRV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD31984425

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

387.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.105

Distribution Coefficient, logD

3.105

Water Solubility, LogSw

-3.22

Polar Surface Area

48.727

Acid Dissociation Constant (pKa)

17.74

Base Dissociation Constant (pKb)

3.48

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

63.64

S591-0598 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)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Type II Kinase Inhibitors Library (6956 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Cyclic compounds
Therapeutical areas:
  • Digestive system
  • Hemic and lymphatic
  • Endocrine
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with S591-0598 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S591-0598?
Check Price and Availability of S591-0598, 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 S591-0598 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S591-0598
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S591-0598
  • 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 S591-0598 available by request