S233-0994 Screening compound: N-{[(7AR)-1-METHYL-2-OXOOCTAHYDRO-4AH-CYCLOPENTA[B]PYRIDIN-4-YL]METHYL}-N'-BENZYL-N-METHYLUREA

S233-0994 Screening compound: N-{[(7AR)-1-METHYL-2-OXOOCTAHYDRO-4AH-CYCLOPENTA[B]PYRIDIN-4-YL]METHYL}-N'-BENZYL-N-METHYLUREA
S233-0994 Screening compound: N-{[(7AR)-1-METHYL-2-OXOOCTAHYDRO-4AH-CYCLOPENTA[B]PYRIDIN-4-YL]METHYL}-N'-BENZYL-N-METHYLUREA alternative view

Chemical Structure Depiction of ChemDiv screening compound S233-0994
N-{[(7AR)-1-METHYL-2-OXOOCTAHYDRO-4AH-CYCLOPENTA[B]PYRIDIN-4-YL]METHYL}-N'-BENZYL-N-METHYLUREA

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

S233-0994

Molecular Formula

C19H27N3O2 (C19 H27 N3 O2)

Compound Name

N-{[(7AR)-1-METHYL-2-OXOOCTAHYDRO-4AH-CYCLOPENTA[B]PYRIDIN-4-YL]METHYL}-N'-BENZYL-N-METHYLUREA

IUPAC name

n/a

SMILES

CN(C[C@](CCC1)(CC2)[C@@H]1N(C)C2=O)C(NCc1ccccc1)=O

InChI

InChI=1S/C19H27N3O2/c1-21(18(24)20-13-15-7-4-3-5-8-15)14-19-11-6-9-16(19)22(2)17(23)10-12-19/h3-5,7-8,16H,6,9-14H2,1-2H3,(H,20,24)/t16-,19+/m1/s1

InChI Key

UWJQPQLVTRPFFL-APWZRJJASA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

329.44

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

1.503

Distribution Coefficient, logD

1.503

Water Solubility, LogSw

-2.02

Polar Surface Area

42.861

Acid Dissociation Constant (pKa)

14.07

Base Dissociation Constant (pKb)

1.03

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.90

S233-0994 in Drug Discovery

Included in Screening Libraries

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

GPCR Targeted Library (31838 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

MDM2-p53 interaction inhibitors Library (21687 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Musculoskeletal
  • Respiratory tract
  • Nervous system
  • Congenital
  • Skin
  • Metabolic
  • Endocrine
  • Cancer
Targets:
  • GPCR
Mechanism of action:
  • Receptor's ligands
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S233-0994 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S233-0994?
Check Price and Availability of S233-0994, 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 S233-0994 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S233-0994
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S233-0994
  • 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 S233-0994 available by request