S858-5898 Screening compound: 3-{3-[3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-oxopropyl}-2,3-dihydro-1,3-benzoxazol-2-one

S858-5898 Screening compound: 3-{3-[3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-oxopropyl}-2,3-dihydro-1,3-benzoxazol-2-one
S858-5898 Screening compound: 3-{3-[3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-oxopropyl}-2,3-dihydro-1,3-benzoxazol-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-5898
3-{3-[3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-oxopropyl}-2,3-dihydro-1,3-benzoxazol-2-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

S858-5898

Molecular Formula

C19H25N3O6S (C19 H25 N3 O6 S)

Compound Name

3-{3-[3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-3-oxopropyl}-2,3-dihydro-1,3-benzoxazol-2-one

IUPAC name

3-{3-[(3aS7aR)-3a-(hydroxymethyl)-2-methanesulfonyl-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]-3-oxopropyl}-23-dihydro-13-benzoxazol-2-one

SMILES

CS(N(C1)C[C@@](CO)(C2)[C@H]1CCN2C(CCN(c(cccc1)c1O1)C1=O)=O)(=O)=O

InChI

InChI=1S/C19H25N3O6S/c1-29(26,27)21-10-14-6-8-20(11-19(14,12-21)13-23)17(24)7-9-22-15-4-2-3-5-16(15)28-18(22)25/h2-5,14,23H,6-13H2,1H3/t14-,19-/m1/s1

InChI Key

CYYLDHMUIMGUDM-AUUYWEPGSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

423.49

Hydrogen Bond Acceptors Count

11.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

0.129

Distribution Coefficient, logD

0.129

Water Solubility, LogSw

-1.97

Polar Surface Area

87.923

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

-0.63

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.90

S858-5898 in Drug Discovery

Included in Screening Libraries

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

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

PPI Inhibitors Tripeptide Mimetics (23972 compounds)

Protein-Protein Interaction Library (218420 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S858-5898 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-5898?
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What is the minimum amount of S858-5898 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-5898
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-5898
  • 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 S858-5898 available by request