S997-1864 Screening compound: [2-benzyl-5-(1-benzylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]methanol

S997-1864 Screening compound: [2-benzyl-5-(1-benzylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]methanol
S997-1864 Screening compound: [2-benzyl-5-(1-benzylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S997-1864
[2-benzyl-5-(1-benzylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-c]pyridin-7a-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

S997-1864

Molecular Formula

C27H37N3O (C27 H37 N3 O)

Compound Name

[2-benzyl-5-(1-benzylpiperidin-4-yl)-octahydro-1H-pyrrolo[3,4-c]pyridin-7a-yl]methanol

IUPAC name

[(3aS7aS)-2-benzyl-5-(1-benzylpiperidin-4-yl)-octahydro-1H-pyrrolo[34-c]pyridin-7a-yl]methanol

SMILES

OC[C@](CN(Cc1ccccc1)C1)(CC2)[C@H]1CN2C1CCN(Cc2ccccc2)CC1

InChI

InChI=1S/C27H37N3O/c31-22-27-13-16-30(20-25(27)19-29(21-27)18-24-9-5-2-6-10-24)26-11-14-28(15-12-26)17-23-7-3-1-4-8-23/h1-10,25-26,31H,11-22H2/t25-,27-/m1/s1

InChI Key

CDERDZZJABYTIJ-XNMGPUDCSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

419.61

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

3.384

Distribution Coefficient, logD

-0.228

Water Solubility, LogSw

-3.19

Polar Surface Area

27.807

Acid Dissociation Constant (pKa)

16.37

Base Dissociation Constant (pKb)

11.01

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

55.56

S997-1864 in Drug Discovery

Included in Screening Libraries

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

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

CNS BBB Library (22607 compounds)

KRAS-Targeted Library (16000 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
Therapeutical areas:
  • Nervous system
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S997-1864 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S997-1864?
Check Price and Availability of S997-1864, 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 S997-1864 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S997-1864
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S997-1864
  • 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 S997-1864 available by request