S858-1166 Screening compound: {2-cyclopropanecarbonyl-5-[(1H-pyrrol-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol

S858-1166 Screening compound: {2-cyclopropanecarbonyl-5-[(1H-pyrrol-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol
S858-1166 Screening compound: {2-cyclopropanecarbonyl-5-[(1H-pyrrol-2-yl)methyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-1166
{2-cyclopropanecarbonyl-5-[(1H-pyrrol-2-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

S858-1166

Molecular Formula

C17H25N3O2 (C17 H25 N3 O2)

Compound Name

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

IUPAC name

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

SMILES

OC[C@@]1(CN(C2)C(C3CC3)=O)[C@H]2CCN(Cc2ccc[nH]2)C1

InChI

InChI=1S/C17H25N3O2/c21-12-17-10-19(9-15-2-1-6-18-15)7-5-14(17)8-20(11-17)16(22)13-3-4-13/h1-2,6,13-14,18,21H,3-5,7-12H2/t14-,17-/m1/s1

InChI Key

WHAYGFDUUGBDBU-RHSMWYFYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

303.4

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

0.803

Distribution Coefficient, logD

-0.657

Water Solubility, LogSw

-1.64

Polar Surface Area

48.714

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

8.85

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

70.59

S858-1166 in Drug Discovery

Included in Screening Libraries

CNS BBB Library (22607 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 S858-1166 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-1166?
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What is the minimum amount of S858-1166 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-1166
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-1166
  • 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 S858-1166 available by request