S858-1899 Screening compound: [2-methanesulfonyl-5-(4-methyl-1,3-oxazole-5-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol

S858-1899 Screening compound: [2-methanesulfonyl-5-(4-methyl-1,3-oxazole-5-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol
S858-1899 Screening compound: [2-methanesulfonyl-5-(4-methyl-1,3-oxazole-5-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-3a-yl]methanol alternative view

Chemical Structure Depiction of ChemDiv screening compound S858-1899
[2-methanesulfonyl-5-(4-methyl-1,3-oxazole-5-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

S858-1899

Molecular Formula

C14H21N3O5S (C14 H21 N3 O5 S)

Compound Name

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

IUPAC name

[(3aS7aR)-2-methanesulfonyl-5-(4-methyl-13-oxazole-5-carbonyl)-octahydro-1H-pyrrolo[34-c]pyridin-3a-yl]methanol

SMILES

Cc1c(C(N2C[C@](CO)(CN(C3)S(C)(=O)=O)[C@H]3CC2)=O)ocn1

InChI

InChI=1S/C14H21N3O5S/c1-10-12(22-9-15-10)13(19)16-4-3-11-5-17(23(2,20)21)7-14(11,6-16)8-18/h9,11,18H,3-8H2,1-2H3/t11-,14-/m1/s1

InChI Key

KXCWJKGFHUDKDX-BXUZGUMPSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

343.4

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

-0.824

Distribution Coefficient, logD

-0.824

Water Solubility, LogSw

-1.27

Polar Surface Area

84.286

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

1.19

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

71.43

S858-1899 in Drug Discovery

Included in Screening Libraries

CNS MPO Library (28609 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system

References: we are preparing a list of scientific research reports with S858-1899 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S858-1899?
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What is the minimum amount of S858-1899 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S858-1899
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S858-1899
  • 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 S858-1899 available by request