S996-0281 Screening compound: {2-methanesulfonyl-5-[1-(3-methoxypropyl)-2,5-dimethyl-1H-pyrrole-3-carbonyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol

S996-0281 Screening compound: {2-methanesulfonyl-5-[1-(3-methoxypropyl)-2,5-dimethyl-1H-pyrrole-3-carbonyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol
S996-0281 Screening compound: {2-methanesulfonyl-5-[1-(3-methoxypropyl)-2,5-dimethyl-1H-pyrrole-3-carbonyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S996-0281
{2-methanesulfonyl-5-[1-(3-methoxypropyl)-2,5-dimethyl-1H-pyrrole-3-carbonyl]-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

S996-0281

Molecular Formula

C20H33N3O5S (C20 H33 N3 O5 S)

Compound Name

{2-methanesulfonyl-5-[1-(3-methoxypropyl)-2,5-dimethyl-1H-pyrrole-3-carbonyl]-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl}methanol

IUPAC name

[(3aR7aS)-2-methanesulfonyl-5-[1-(3-methoxypropyl)-25-dimethyl-1H-pyrrole-3-carbonyl]-octahydro-1H-pyrrolo[34-c]pyridin-3a-yl]methanol

SMILES

Cc1cc(C(N2C[C@](CO)(CN(C3)S(C)(=O)=O)[C@H]3CC2)=O)c(C)n1CCCOC

InChI

InChI=1S/C20H33N3O5S/c1-15-10-18(16(2)23(15)7-5-9-28-3)19(25)21-8-6-17-11-22(29(4,26)27)13-20(17,12-21)14-24/h10,17,24H,5-9,11-14H2,1-4H3/t17-,20-/m1/s1

InChI Key

LICGSQGYRVPUTR-YLJYHZDGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

427.57

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

0.220

Distribution Coefficient, logD

0.220

Water Solubility, LogSw

-1.72

Polar Surface Area

75.885

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

-1.46

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

75.00

S996-0281 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

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

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S996-0281 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S996-0281?
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What is the minimum amount of S996-0281 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S996-0281
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S996-0281
  • 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 S996-0281 available by request