SB23-0549 Screening compound: 1-[(3aS,7aS)-5-[(4-methylbenzyl)sulfonyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-1-ethanone

SB23-0549 Screening compound: 1-[(3aS,7aS)-5-[(4-methylbenzyl)sulfonyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-1-ethanone
SB23-0549 Screening compound: 1-[(3aS,7aS)-5-[(4-methylbenzyl)sulfonyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB23-0549
1-[(3aS,7aS)-5-[(4-methylbenzyl)sulfonyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-1-ethanone

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

SB23-0549

Molecular Formula

C20H27N5O3S (C20 H27 N5 O3 S)

Compound Name

1-[(3aS,7aS)-5-[(4-methylbenzyl)sulfonyl]-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-2H-pyrrolo[3,4-c]pyridin-2-yl]-1-ethanone

IUPAC name

1-[(3aS7aS)-7a-(3-methyl-1H-124-triazol-5-yl)-5-[(4-methylphenyl)methanesulfonyl]-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]ethan-1-one

SMILES

CC(N(C[C@H]1CN(CC2)S(Cc3ccc(C)cc3)(=O)=O)C[C@@]12c1nc(C)n[nH]1)=O

InChI

InChI=1S/C20H27N5O3S/c1-14-4-6-17(7-5-14)12-29(27,28)25-9-8-20(19-21-15(2)22-23-19)13-24(16(3)26)10-18(20)11-25/h4-7,18H,8-13H2,1-3H3,(H,21,22,23)/t18-,20+/m0/s1

InChI Key

XIAODPQVNKMHTC-AZUAARDMSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

417.53

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.193

Distribution Coefficient, logD

1.193

Water Solubility, LogSw

-2.26

Polar Surface Area

82.524

Acid Dissociation Constant (pKa)

10.52

Base Dissociation Constant (pKb)

4.25

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.00

SB23-0549 in Drug Discovery

Included in Screening Libraries

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 SB23-0549 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB23-0549?
Check Price and Availability of SB23-0549, 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 SB23-0549 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB23-0549
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB23-0549
  • 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 SB23-0549 available by request