S996-0099 Screening compound: 1-[2-acetyl-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one

S996-0099 Screening compound: 1-[2-acetyl-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
S996-0099 Screening compound: 1-[2-acetyl-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S996-0099
1-[2-acetyl-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-4-(1,3-benzothiazol-2-yl)butan-1-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

S996-0099

Molecular Formula

C21H27N3O3S (C21 H27 N3 O3 S)

Compound Name

1-[2-acetyl-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-5-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one

IUPAC name

1-[(3aS7aS)-2-acetyl-3a-(hydroxymethyl)-octahydro-1H-pyrrolo[34-c]pyridin-5-yl]-4-(13-benzothiazol-2-yl)butan-1-one

SMILES

CC(N(C1)C[C@@](CO)(C2)[C@H]1CCN2C(CCCc1nc(cccc2)c2s1)=O)=O

InChI

InChI=1S/C21H27N3O3S/c1-15(26)24-11-16-9-10-23(12-21(16,13-24)14-25)20(27)8-4-7-19-22-17-5-2-3-6-18(17)28-19/h2-3,5-6,16,25H,4,7-14H2,1H3/t16-,21-/m1/s1

InChI Key

YKVLQWFFTFIJQO-IIBYNOLFSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.53

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.801

Distribution Coefficient, logD

1.801

Water Solubility, LogSw

-2.13

Polar Surface Area

60.973

Acid Dissociation Constant (pKa)

16.48

Base Dissociation Constant (pKb)

6.01

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.14

S996-0099 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

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)

Included in 1.7M Stock Database

Structure:
  • 3D
  • Mimetics
  • Mimetics
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators

References: we are preparing a list of scientific research reports with S996-0099 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S996-0099?
Check Price and Availability of S996-0099, 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 S996-0099 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S996-0099
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S996-0099
  • 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 S996-0099 available by request