S891-0337 Screening compound: [(3aR,4R,6aS)-4-hydroxyhexahydrocyclopenta[c]pyrrol-2(1H)-yl]{5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-isoxazolyl}methanone

S891-0337 Screening compound: [(3aR,4R,6aS)-4-hydroxyhexahydrocyclopenta[c]pyrrol-2(1H)-yl]{5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-isoxazolyl}methanone
S891-0337 Screening compound: [(3aR,4R,6aS)-4-hydroxyhexahydrocyclopenta[c]pyrrol-2(1H)-yl]{5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-isoxazolyl}methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S891-0337
[(3aR,4R,6aS)-4-hydroxyhexahydrocyclopenta[c]pyrrol-2(1H)-yl]{5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-isoxazolyl}methanone

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

S891-0337

Molecular Formula

C17H22N4O3 (C17 H22 N4 O3)

Compound Name

[(3aR,4R,6aS)-4-hydroxyhexahydrocyclopenta[c]pyrrol-2(1H)-yl]{5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-3-isoxazolyl}methanone

IUPAC name

(3aR4R6aS)-2-{5-methyl-4-[(4-methyl-1H-pyrazol-1-yl)methyl]-12-oxazole-3-carbonyl}-octahydrocyclopenta[c]pyrrol-4-ol

SMILES

Cc1cn(Cc2c(C)onc2C(N(C[C@@H]2CC3)C[C@H]2[C@H]3O)=O)nc1

InChI

InChI=1S/C17H22N4O3/c1-10-5-18-21(6-10)9-13-11(2)24-19-16(13)17(23)20-7-12-3-4-15(22)14(12)8-20/h5-6,12,14-15,22H,3-4,7-9H2,1-2H3/t12-,14+,15+/m1/s1

InChI Key

ZITVASRAURYTRX-SNPRPXQTSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

330.39

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.754

Distribution Coefficient, logD

0.754

Water Solubility, LogSw

-0.82

Polar Surface Area

69.759

Acid Dissociation Constant (pKa)

17.89

Base Dissociation Constant (pKb)

3.53

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

58.82

S891-0337 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with S891-0337 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S891-0337?
Check Price and Availability of S891-0337, 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 S891-0337 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S891-0337
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S891-0337
  • 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 S891-0337 available by request