S996-0739 Screening compound: 1-[3a-(hydroxymethyl)-5-(propan-2-yl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-4-phenylbutan-1-one

S996-0739 Screening compound: 1-[3a-(hydroxymethyl)-5-(propan-2-yl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-4-phenylbutan-1-one
S996-0739 Screening compound: 1-[3a-(hydroxymethyl)-5-(propan-2-yl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-4-phenylbutan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S996-0739
1-[3a-(hydroxymethyl)-5-(propan-2-yl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-4-phenylbutan-1-one

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

S996-0739

Molecular Formula

C21H32N2O2 (C21 H32 N2 O2)

Compound Name

1-[3a-(hydroxymethyl)-5-(propan-2-yl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-4-phenylbutan-1-one

IUPAC name

1-[(3aR7aS)-3a-(hydroxymethyl)-5-(propan-2-yl)-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]-4-phenylbutan-1-one

SMILES

CC(C)N1C[C@](CO)(CN(C2)C(CCCc3ccccc3)=O)[C@H]2CC1

InChI

InChI=1S/C21H32N2O2/c1-17(2)22-12-11-19-13-23(15-21(19,14-22)16-24)20(25)10-6-9-18-7-4-3-5-8-18/h3-5,7-8,17,19,24H,6,9-16H2,1-2H3/t19-,21-/m1/s1

InChI Key

BTOIHALLLWNZRR-TZIWHRDSSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

344.5

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

2.790

Distribution Coefficient, logD

-0.542

Water Solubility, LogSw

-2.86

Polar Surface Area

37.425

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

10.73

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

66.67

S996-0739 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

CNS BBB Library (22607 compounds)

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Nervous system
  • Nervous system
  • Cardiovascular
Targets:
  • Ion Channels

References: we are preparing a list of scientific research reports with S996-0739 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S996-0739?
Check Price and Availability of S996-0739, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of S996-0739 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S996-0739
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S996-0739
  • 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 S996-0739 available by request