SB82-0955 Screening compound: (9aR,12aS)-5-[(5-methyl-3-isoxazolyl)carbonyl]-1-(methylsulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one

SB82-0955 Screening compound: (9aR,12aS)-5-[(5-methyl-3-isoxazolyl)carbonyl]-1-(methylsulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
SB82-0955 Screening compound: (9aR,12aS)-5-[(5-methyl-3-isoxazolyl)carbonyl]-1-(methylsulfonyl)dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SB82-0955
(9aR,12aS)-5-[(5-methyl-3-isoxazolyl)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

SB82-0955

Molecular Formula

C17H26N4O5S (C17 H26 N4 O5 S)

Compound Name

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

IUPAC name

(9aR12aS)-1-methanesulfonyl-5-(5-methyl-12-oxazole-3-carbonyl)-tetradecahydrocyclopenta[f]148-triazacycloundecan-9-one

SMILES

Cc1cc(C(N(CCCN([C@@H]2[C@H]3CCC2)S(C)(=O)=O)CCNC3=O)=O)no1

InChI

InChI=1S/C17H26N4O5S/c1-12-11-14(19-26-12)17(23)20-8-4-9-21(27(2,24)25)15-6-3-5-13(15)16(22)18-7-10-20/h11,13,15H,3-10H2,1-2H3,(H,18,22)/t13-,15+/m1/s1

InChI Key

NYOREKQIEDIFPR-HIFRSBDPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

398.48

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

-0.021

Distribution Coefficient, logD

-0.021

Water Solubility, LogSw

-2.29

Polar Surface Area

95.162

Acid Dissociation Constant (pKa)

14.61

Base Dissociation Constant (pKb)

-1.40

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

70.59

SB82-0955 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 SB82-0955 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB82-0955?
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What is the minimum amount of SB82-0955 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB82-0955
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB82-0955
  • 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 SB82-0955 available by request