S858-1333 Screening compound: {2-cyclopropanecarbonyl-5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol

S858-1333 Screening compound: {2-cyclopropanecarbonyl-5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol
S858-1333 Screening compound: {2-cyclopropanecarbonyl-5-[(1-ethyl-5-methyl-1H-pyrazol-4-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-1333
{2-cyclopropanecarbonyl-5-[(1-ethyl-5-methyl-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

S858-1333

Molecular Formula

C19H30N4O2 (C19 H30 N4 O2)

Compound Name

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

IUPAC name

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

SMILES

CCn1ncc(CN2C[C@](CO)(CN(C3)C(C4CC4)=O)[C@H]3CC2)c1C

InChI

InChI=1S/C19H30N4O2/c1-3-23-14(2)16(8-20-23)9-21-7-6-17-10-22(18(25)15-4-5-15)12-19(17,11-21)13-24/h8,15,17,24H,3-7,9-13H2,1-2H3/t17-,19-/m1/s1

InChI Key

CBWUVMYGKGJZHD-IEBWSBKVSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

346.47

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

0.695

Distribution Coefficient, logD

-5.561

Water Solubility, LogSw

-0.41

Polar Surface Area

52.077

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

13.66

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

78.95

S858-1333 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 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 S858-1333 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-1333?
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What is the minimum amount of S858-1333 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-1333
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-1333
  • 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 S858-1333 available by request