S858-1273 Screening compound: {2-cyclopropanecarbonyl-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol

S858-1273 Screening compound: {2-cyclopropanecarbonyl-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol
S858-1273 Screening compound: {2-cyclopropanecarbonyl-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-1273
{2-cyclopropanecarbonyl-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol

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

S858-1273

Molecular Formula

C18H28N4O2 (C18 H28 N4 O2)

Compound Name

{2-cyclopropanecarbonyl-5-[(1,3-dimethyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol

IUPAC name

[(3aS7aR)-2-cyclopropanecarbonyl-5-[(13-dimethyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrrolo[34-c]pyridin-3a-yl]methanol

SMILES

Cc1nn(C)cc1CN1C[C@](CO)(CN(C2)C(C3CC3)=O)[C@H]2CC1

InChI

InChI=1S/C18H28N4O2/c1-13-15(7-20(2)19-13)8-21-6-5-16-9-22(17(24)14-3-4-14)11-18(16,10-21)12-23/h7,14,16,23H,3-6,8-12H2,1-2H3/t16-,18-/m1/s1

InChI Key

IIYZTQMSQOMTEX-SJLPKXTDSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

332.45

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.167

Distribution Coefficient, logD

-5.373

Water Solubility, LogSw

-0.02

Polar Surface Area

53.314

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

12.94

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

77.78

S858-1273 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S858-1273 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-1273?
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What is the minimum amount of S858-1273 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-1273
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-1273
  • 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 S858-1273 available by request