SB23-0964 Screening compound: 1-[(3aR,7aS)-2-(cyclopropylcarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(3-thienyl)-1-ethanone

SB23-0964 Screening compound: 1-[(3aR,7aS)-2-(cyclopropylcarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(3-thienyl)-1-ethanone
SB23-0964 Screening compound: 1-[(3aR,7aS)-2-(cyclopropylcarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(3-thienyl)-1-ethanone alternative view

Chemical Structure Depiction of ChemDiv screening compound SB23-0964
1-[(3aR,7aS)-2-(cyclopropylcarbonyl)-7a-(3-methyl-1H-1,2,4-triazol-5-yl)octahydro-5H-pyrrolo[3,4-c]pyridin-5-yl]-2-(3-thienyl)-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

SB23-0964

Molecular Formula

C20H25N5O2S (C20 H25 N5 O2 S)

Compound Name

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

IUPAC name

1-[(3aR7aS)-2-cyclopropanecarbonyl-7a-(3-methyl-1H-124-triazol-5-yl)-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]-2-(thiophen-3-yl)ethan-1-one

SMILES

Cc1n[nH]c([C@@](CN(C2)C(C3CC3)=O)(CC3)[C@@H]2CN3C(Cc2cscc2)=O)n1

InChI

InChI=1S/C20H25N5O2S/c1-13-21-19(23-22-13)20-5-6-24(17(26)8-14-4-7-28-11-14)9-16(20)10-25(12-20)18(27)15-2-3-15/h4,7,11,15-16H,2-3,5-6,8-10,12H2,1H3,(H,21,22,23)/t16-,20-/m1/s1

InChI Key

PYHVXJRYKWLHBA-OXQOHEQNSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

399.52

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.591

Distribution Coefficient, logD

1.590

Water Solubility, LogSw

-2.43

Polar Surface Area

67.842

Acid Dissociation Constant (pKa)

10.52

Base Dissociation Constant (pKb)

3.87

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

60.00

SB23-0964 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

PPI Helix Turn 3D-Mimetics Library (71298 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with SB23-0964 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound SB23-0964?
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What is the minimum amount of SB23-0964 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for SB23-0964
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for SB23-0964
  • 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 SB23-0964 available by request