SB82-0069 Screening compound: (9aR,12aS)-1-acetyl-5-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one

SB82-0069 Screening compound: (9aR,12aS)-1-acetyl-5-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one
SB82-0069 Screening compound: (9aR,12aS)-1-acetyl-5-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one alternative view

Chemical Structure Depiction of ChemDiv screening compound SB82-0069
(9aR,12aS)-1-acetyl-5-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]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

SB82-0069

Molecular Formula

C19H29N5O3 (C19 H29 N5 O3)

Compound Name

(9aR,12aS)-1-acetyl-5-[(1,5-dimethyl-1H-pyrazol-3-yl)carbonyl]dodecahydrocyclopenta[f][1,4,8]triazacycloundecin-9(2H)-one

IUPAC name

(9aR12aS)-1-acetyl-5-(15-dimethyl-1H-pyrazole-3-carbonyl)-tetradecahydrocyclopenta[f]148-triazacycloundecan-9-one

SMILES

CC(N(CCCN(CCN1)C(c2nn(C)c(C)c2)=O)[C@@H](CCC2)[C@@H]2C1=O)=O

InChI

InChI=1S/C19H29N5O3/c1-13-12-16(21-22(13)3)19(27)23-9-5-10-24(14(2)25)17-7-4-6-15(17)18(26)20-8-11-23/h12,15,17H,4-11H2,1-3H3,(H,20,26)/t15-,17+/m1/s1

InChI Key

BHABLEAPDRSMDD-WBVHZDCISA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

375.47

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.797

Distribution Coefficient, logD

-0.797

Water Solubility, LogSw

-1.71

Polar Surface Area

73.556

Acid Dissociation Constant (pKa)

14.34

Base Dissociation Constant (pKb)

5.04

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

68.42

SB82-0069 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 SB82-0069 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB82-0069?
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What is the minimum amount of SB82-0069 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB82-0069
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB82-0069
  • 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 SB82-0069 available by request