S891-0272 Screening compound: 2-(2,5-difluorobenzoyl)-octahydrocyclopenta[c]pyrrol-4-ol

S891-0272 Screening compound: 2-(2,5-difluorobenzoyl)-octahydrocyclopenta[c]pyrrol-4-ol
S891-0272 Screening compound: 2-(2,5-difluorobenzoyl)-octahydrocyclopenta[c]pyrrol-4-ol alternative view

Chemical Structure Depiction of ChemDiv screening compound S891-0272
2-(2,5-difluorobenzoyl)-octahydrocyclopenta[c]pyrrol-4-ol

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

S891-0272

Molecular Formula

C14H15F2NO2 (C14 H15 F2 NO2)

Compound Name

2-(2,5-difluorobenzoyl)-octahydrocyclopenta[c]pyrrol-4-ol

IUPAC name

(3aR4R6aS)-2-(25-difluorobenzoyl)-octahydrocyclopenta[c]pyrrol-4-ol

SMILES

O[C@@H](CC1)[C@H](C2)[C@@H]1CN2C(c(cc(cc1)F)c1F)=O

InChI

InChI=1S/C14H15F2NO2/c15-9-2-3-12(16)10(5-9)14(19)17-6-8-1-4-13(18)11(8)7-17/h2-3,5,8,11,13,18H,1,4,6-7H2/t8-,11+,13+/m1/s1

InChI Key

HQQLIGZJMMRAPI-WLTAIBSBSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

267.28

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

2.00

Number of Nitrogen and Oxygen Atoms

3

Partition Coefficient, logP

1.808

Distribution Coefficient, logD

1.808

Water Solubility, LogSw

-2.45

Polar Surface Area

33.022

Acid Dissociation Constant (pKa)

17.89

Base Dissociation Constant (pKb)

-2.44

Number of Chiral Centers

3.00

Percent sp3 carbon bonding

50.00

S891-0272 in Drug Discovery

Included in Screening Libraries

3D-Fragment Library (4274 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS MPO Library (28609 compounds)

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Beyond the Flatland Library sp3 enriched (92988 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S891-0272 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S891-0272?
Check Price and Availability of S891-0272, 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 S891-0272 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S891-0272
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S891-0272
  • 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 S891-0272 available by request