S233-2050 Screening compound: N-{[(7aR)-2-oxo-1-propyloctahydro-4aH-cyclopenta[b]pyridin-4-yl]methyl}-5-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-isoxazolecarboxamide

S233-2050 Screening compound: N-{[(7aR)-2-oxo-1-propyloctahydro-4aH-cyclopenta[b]pyridin-4-yl]methyl}-5-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-isoxazolecarboxamide
S233-2050 Screening compound: N-{[(7aR)-2-oxo-1-propyloctahydro-4aH-cyclopenta[b]pyridin-4-yl]methyl}-5-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-isoxazolecarboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S233-2050
N-{[(7aR)-2-oxo-1-propyloctahydro-4aH-cyclopenta[b]pyridin-4-yl]methyl}-5-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-isoxazolecarboxamide

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

S233-2050

Molecular Formula

C21H29N5O3 (C21 H29 N5 O3)

Compound Name

N-{[(7aR)-2-oxo-1-propyloctahydro-4aH-cyclopenta[b]pyridin-4-yl]methyl}-5-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-isoxazolecarboxamide

IUPAC name

N-{[(4aS7aR)-2-oxo-1-propyl-octahydro-1H-cyclopenta[b]pyridin-4a-yl]methyl}-5-[(4-methyl-1H-pyrazol-1-yl)methyl]-12-oxazole-3-carboxamide

SMILES

CCCN([C@H](CCC1)[C@]1(CNC(c1noc(Cn2ncc(C)c2)c1)=O)CC1)C1=O

InChI

InChI=1S/C21H29N5O3/c1-3-9-26-18-5-4-7-21(18,8-6-19(26)27)14-22-20(28)17-10-16(29-24-17)13-25-12-15(2)11-23-25/h10-12,18H,3-9,13-14H2,1-2H3,(H,22,28)/t18-,21+/m1/s1

InChI Key

NXTISPZENXJBED-NQIIRXRSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.193

Distribution Coefficient, logD

2.193

Water Solubility, LogSw

-2.47

Polar Surface Area

76.676

Acid Dissociation Constant (pKa)

13.97

Base Dissociation Constant (pKb)

2.72

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.90

S233-2050 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 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:
  • Nervous system
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 S233-2050 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S233-2050?
Check Price and Availability of S233-2050, 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 S233-2050 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S233-2050
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S233-2050
  • 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 S233-2050 available by request