S996-0288 Screening compound: (2-methanesulfonyl-5-{5-methyl-4-[(morpholin-4-yl)methyl]-1,2-oxazole-3-carbonyl}-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl)methanol

S996-0288 Screening compound: (2-methanesulfonyl-5-{5-methyl-4-[(morpholin-4-yl)methyl]-1,2-oxazole-3-carbonyl}-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl)methanol
S996-0288 Screening compound: (2-methanesulfonyl-5-{5-methyl-4-[(morpholin-4-yl)methyl]-1,2-oxazole-3-carbonyl}-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl)methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S996-0288
(2-methanesulfonyl-5-{5-methyl-4-[(morpholin-4-yl)methyl]-1,2-oxazole-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

S996-0288

Molecular Formula

C19H30N4O6S (C19 H30 N4 O6 S)

Compound Name

(2-methanesulfonyl-5-{5-methyl-4-[(morpholin-4-yl)methyl]-1,2-oxazole-3-carbonyl}-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl)methanol

IUPAC name

[(3aR7aS)-2-methanesulfonyl-5-{5-methyl-4-[(morpholin-4-yl)methyl]-12-oxazole-3-carbonyl}-octahydro-1H-pyrrolo[34-c]pyridin-3a-yl]methanol

SMILES

Cc1c(CN2CCOCC2)c(C(N2C[C@](CO)(CN(C3)S(C)(=O)=O)[C@H]3CC2)=O)no1

InChI

InChI=1S/C19H30N4O6S/c1-14-16(10-21-5-7-28-8-6-21)17(20-29-14)18(25)22-4-3-15-9-23(30(2,26)27)12-19(15,11-22)13-24/h15,24H,3-13H2,1-2H3/t15-,19-/m1/s1

InChI Key

RDPHJFRMQQWFKE-DNVCBOLYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

442.54

Hydrogen Bond Acceptors Count

12.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

-0.910

Distribution Coefficient, logD

-3.942

Water Solubility, LogSw

-0.99

Polar Surface Area

99.244

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

10.43

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

78.95

S996-0288 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 S996-0288 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S996-0288?
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What is the minimum amount of S996-0288 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S996-0288
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S996-0288
  • 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 S996-0288 available by request