SB82-0946 Screening compound: (9aR,12aS)-5-[(3-fluoro-2-pyridyl)carbonyl]-1-(methylsulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one

SB82-0946 Screening compound: (9aR,12aS)-5-[(3-fluoro-2-pyridyl)carbonyl]-1-(methylsulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
SB82-0946 Screening compound: (9aR,12aS)-5-[(3-fluoro-2-pyridyl)carbonyl]-1-(methylsulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SB82-0946
(9aR,12aS)-5-[(3-fluoro-2-pyridyl)carbonyl]-1-(methylsulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one

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

SB82-0946

Molecular Formula

C18H25FN4O4S (C18 H25 FN4 O4 S)

Compound Name

(9aR,12aS)-5-[(3-fluoro-2-pyridyl)carbonyl]-1-(methylsulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one

IUPAC name

(9aR12aS)-5-(3-fluoropyridine-2-carbonyl)-1-methanesulfonyl-tetradecahydrocyclopenta[f]148-triazacycloundecan-9-one

SMILES

CS(N(CCCN(CCN1)C(c2ncccc2F)=O)[C@@H](CCC2)[C@@H]2C1=O)(=O)=O

InChI

InChI=1S/C18H25FN4O4S/c1-28(26,27)23-11-4-10-22(18(25)16-14(19)6-3-8-20-16)12-9-21-17(24)13-5-2-7-15(13)23/h3,6,8,13,15H,2,4-5,7,9-12H2,1H3,(H,21,24)/t13-,15+/m1/s1

InChI Key

VYSJVFHCFLKFQD-HIFRSBDPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

412.49

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.299

Distribution Coefficient, logD

-0.299

Water Solubility, LogSw

-2.24

Polar Surface Area

83.752

Acid Dissociation Constant (pKa)

14.61

Base Dissociation Constant (pKb)

-0.55

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

61.11

SB82-0946 in Drug Discovery

Included in Screening Libraries

Macrocycles Library (2450 compounds)

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with SB82-0946 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB82-0946?
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What is the minimum amount of SB82-0946 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB82-0946
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB82-0946
  • 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 SB82-0946 available by request