SB55-1045 Screening compound: (3aS)-6a-(5-isopropyl-1,2,4-oxadiazol-3-yl)tetrahydrocyclopenta[c]pyrrol-2(1H,3H)-yl (5-fluoro-2-methylphenyl) sulfone

SB55-1045 Screening compound: (3aS)-6a-(5-isopropyl-1,2,4-oxadiazol-3-yl)tetrahydrocyclopenta[c]pyrrol-2(1H,3H)-yl (5-fluoro-2-methylphenyl) sulfone
SB55-1045 Screening compound: (3aS)-6a-(5-isopropyl-1,2,4-oxadiazol-3-yl)tetrahydrocyclopenta[c]pyrrol-2(1H,3H)-yl (5-fluoro-2-methylphenyl) sulfone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB55-1045
(3aS)-6a-(5-isopropyl-1,2,4-oxadiazol-3-yl)tetrahydrocyclopenta[c]pyrrol-2(1H,3H)-yl (5-fluoro-2-methylphenyl) sulfone

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

SB55-1045

Molecular Formula

C19H24FN3O3S (C19 H24 FN3 O3 S)

Compound Name

(3aS)-6a-(5-isopropyl-1,2,4-oxadiazol-3-yl)tetrahydrocyclopenta[c]pyrrol-2(1H,3H)-yl (5-fluoro-2-methylphenyl) sulfone

IUPAC name

3-[(3aS6aS)-2-(5-fluoro-2-methylbenzenesulfonyl)-octahydrocyclopenta[c]pyrrol-3a-yl]-5-(propan-2-yl)-124-oxadiazole

SMILES

CC(C)c1nc([C@@](CCC2)(C3)[C@@H]2CN3S(c2c(C)ccc(F)c2)(=O)=O)no1

InChI

InChI=1S/C19H24FN3O3S/c1-12(2)17-21-18(22-26-17)19-8-4-5-14(19)10-23(11-19)27(24,25)16-9-15(20)7-6-13(16)3/h6-7,9,12,14H,4-5,8,10-11H2,1-3H3/t14-,19+/m1/s1

InChI Key

NYSPDVIOZMYCQC-KUHUBIRLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

393.48

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.405

Distribution Coefficient, logD

4.405

Water Solubility, LogSw

-4.25

Polar Surface Area

64.146

Acid Dissociation Constant (pKa)

25.24

Base Dissociation Constant (pKb)

-1.40

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.90

SB55-1045 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SB55-1045 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB55-1045?
Check Price and Availability of SB55-1045, 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 SB55-1045 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB55-1045
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB55-1045
  • 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 SB55-1045 available by request