S891-0252 Screening compound: [(3aR,4R,6aS)-4-hydroxyhexahydrocyclopenta[c]pyrrol-2(1H)-yl](1-phenylcyclopentyl)methanone

S891-0252 Screening compound: [(3aR,4R,6aS)-4-hydroxyhexahydrocyclopenta[c]pyrrol-2(1H)-yl](1-phenylcyclopentyl)methanone
S891-0252 Screening compound: [(3aR,4R,6aS)-4-hydroxyhexahydrocyclopenta[c]pyrrol-2(1H)-yl](1-phenylcyclopentyl)methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S891-0252
[(3aR,4R,6aS)-4-hydroxyhexahydrocyclopenta[c]pyrrol-2(1H)-yl](1-phenylcyclopentyl)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

S891-0252

Molecular Formula

C19H25NO2 (C19 H25 NO2)

Compound Name

[(3aR,4R,6aS)-4-hydroxyhexahydrocyclopenta[c]pyrrol-2(1H)-yl](1-phenylcyclopentyl)methanone

IUPAC name

(3aR4R6aS)-2-(1-phenylcyclopentanecarbonyl)-octahydrocyclopenta[c]pyrrol-4-ol

SMILES

O[C@@H](CC1)[C@H](C2)[C@@H]1CN2C(C1(CCCC1)c1ccccc1)=O

InChI

InChI=1S/C19H25NO2/c21-17-9-8-14-12-20(13-16(14)17)18(22)19(10-4-5-11-19)15-6-2-1-3-7-15/h1-3,6-7,14,16-17,21H,4-5,8-13H2/t14-,16+,17+/m1/s1

InChI Key

HNLPJNUXDXCMFD-PVAVHDDUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

299.41

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

2.597

Distribution Coefficient, logD

2.597

Water Solubility, LogSw

-2.67

Polar Surface Area

33.309

Acid Dissociation Constant (pKa)

17.89

Base Dissociation Constant (pKb)

0.54

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

63.16

S891-0252 in Drug Discovery

Included in Screening Libraries

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

3D-Fragment Library (4274 compounds)

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • 3D
  • Fragments
  • Cyclic compounds
Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators

References: we are preparing a list of scientific research reports with S891-0252 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S891-0252?
Check Price and Availability of S891-0252, 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 S891-0252 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S891-0252
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S891-0252
  • 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 S891-0252 available by request