S997-0728 Screening compound: 2-methanesulfonyl-7a-(methoxymethyl)-5-(3-methylthiophene-2-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine

S997-0728 Screening compound: 2-methanesulfonyl-7a-(methoxymethyl)-5-(3-methylthiophene-2-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine
S997-0728 Screening compound: 2-methanesulfonyl-7a-(methoxymethyl)-5-(3-methylthiophene-2-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine alternative view

Chemical Structure Depiction of ChemDiv screening compound S997-0728
2-methanesulfonyl-7a-(methoxymethyl)-5-(3-methylthiophene-2-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine

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

S997-0728

Molecular Formula

C16H24N2O4S2 (C16 H24 N2 O4 S2)

Compound Name

2-methanesulfonyl-7a-(methoxymethyl)-5-(3-methylthiophene-2-carbonyl)-octahydro-1H-pyrrolo[3,4-c]pyridine

IUPAC name

(3aR7aS)-2-methanesulfonyl-7a-(methoxymethyl)-5-(3-methylthiophene-2-carbonyl)-octahydro-1H-pyrrolo[34-c]pyridine

SMILES

Cc1c(C(N2C[C@@H](CN(C3)S(C)(=O)=O)[C@]3(COC)CC2)=O)scc1

InChI

InChI=1S/C16H24N2O4S2/c1-12-4-7-23-14(12)15(19)17-6-5-16(11-22-2)10-18(24(3,20)21)9-13(16)8-17/h4,7,13H,5-6,8-11H2,1-3H3/t13-,16-/m1/s1

InChI Key

YYUGVQHCHDWICD-CZUORRHYSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

372.51

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.334

Distribution Coefficient, logD

1.334

Water Solubility, LogSw

-2.14

Polar Surface Area

57.699

Acid Dissociation Constant (pKa)

24.48

Base Dissociation Constant (pKb)

0.12

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

68.75

S997-0728 in Drug Discovery

Included in Screening Libraries

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

CNS MPO Library (28609 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S997-0728 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S997-0728?
Check Price and Availability of S997-0728, 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 S997-0728 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S997-0728
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S997-0728
  • 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 S997-0728 available by request