S996-0726 Screening compound: [2-(3-methylthiophene-2-carbonyl)-5-(propan-2-yl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol

S996-0726 Screening compound: [2-(3-methylthiophene-2-carbonyl)-5-(propan-2-yl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol
S996-0726 Screening compound: [2-(3-methylthiophene-2-carbonyl)-5-(propan-2-yl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S996-0726
[2-(3-methylthiophene-2-carbonyl)-5-(propan-2-yl)-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

S996-0726

Molecular Formula

C17H26N2O2S (C17 H26 N2 O2 S)

Compound Name

[2-(3-methylthiophene-2-carbonyl)-5-(propan-2-yl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol

IUPAC name

[(3aR7aS)-2-(3-methylthiophene-2-carbonyl)-5-(propan-2-yl)-octahydro-1H-pyrrolo[34-c]pyridin-3a-yl]methanol

SMILES

CC(C)N1C[C@](CO)(CN(C2)C(c3c(C)ccs3)=O)[C@H]2CC1

InChI

InChI=1S/C17H26N2O2S/c1-12(2)18-6-4-14-8-19(10-17(14,9-18)11-20)16(21)15-13(3)5-7-22-15/h5,7,12,14,20H,4,6,8-11H2,1-3H3/t14-,17-/m1/s1

InChI Key

JNGQXEUORPNPAR-RHSMWYFYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

HCl

Molecular Weight

322.47

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.092

Distribution Coefficient, logD

-1.182

Water Solubility, LogSw

-2.39

Polar Surface Area

38.971

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

10.67

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

70.59

S996-0726 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S996-0726 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S996-0726?
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What is the minimum amount of S996-0726 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S996-0726
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S996-0726
  • 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 S996-0726 available by request