SB47-0543 Screening compound: (3aS,6aS)-2-benzyl-5-[(4-fluorophenyl)sulfonyl]-3a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydropyrrolo[3,4-c]pyrrole

SB47-0543 Screening compound: (3aS,6aS)-2-benzyl-5-[(4-fluorophenyl)sulfonyl]-3a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydropyrrolo[3,4-c]pyrrole
SB47-0543 Screening compound: (3aS,6aS)-2-benzyl-5-[(4-fluorophenyl)sulfonyl]-3a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydropyrrolo[3,4-c]pyrrole alternative view

Chemical Structure Depiction of ChemDiv screening compound SB47-0543
(3aS,6aS)-2-benzyl-5-[(4-fluorophenyl)sulfonyl]-3a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydropyrrolo[3,4-c]pyrrole

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

SB47-0543

Molecular Formula

C22H24FN5O2S (C22 H24 FN5 O2 S)

Compound Name

(3aS,6aS)-2-benzyl-5-[(4-fluorophenyl)sulfonyl]-3a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydropyrrolo[3,4-c]pyrrole

IUPAC name

5-[(3aS6aS)-2-benzyl-5-(4-fluorobenzenesulfonyl)-octahydropyrrolo[34-c]pyrrol-3a-yl]-3-methyl-1H-124-triazole

SMILES

Cc1n[nH]c([C@@](CN(Cc2ccccc2)C2)(C3)[C@@H]2CN3S(c(cc2)ccc2F)(=O)=O)n1

InChI

InChI=1S/C22H24FN5O2S/c1-16-24-21(26-25-16)22-14-27(11-17-5-3-2-4-6-17)12-18(22)13-28(15-22)31(29,30)20-9-7-19(23)8-10-20/h2-10,18H,11-15H2,1H3,(H,24,25,26)/t18-,22+/m1/s1

InChI Key

XNOULJJYCTVDFS-GCJKJVERSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

441.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.788

Distribution Coefficient, logD

-0.342

Water Solubility, LogSw

-3.23

Polar Surface Area

69.274

Acid Dissociation Constant (pKa)

10.52

Base Dissociation Constant (pKb)

10.03

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

36.36

SB47-0543 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with SB47-0543 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB47-0543?
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What is the minimum amount of SB47-0543 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB47-0543
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB47-0543
  • 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 SB47-0543 available by request