S997-0402 Screening compound: 1-[5-acetyl-7a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one

S997-0402 Screening compound: 1-[5-acetyl-7a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one
S997-0402 Screening compound: 1-[5-acetyl-7a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S997-0402
1-[5-acetyl-7a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-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

S997-0402

Molecular Formula

C21H27N3O3S (C21 H27 N3 O3 S)

Compound Name

1-[5-acetyl-7a-(hydroxymethyl)-octahydro-1H-pyrrolo[3,4-c]pyridin-2-yl]-4-(1,3-benzothiazol-2-yl)butan-1-one

IUPAC name

1-[(3aR7aS)-5-acetyl-7a-(hydroxymethyl)-octahydro-1H-pyrrolo[34-c]pyridin-2-yl]-4-(13-benzothiazol-2-yl)butan-1-one

SMILES

CC(N1C[C@@H](CN(C2)C(CCCc3nc(cccc4)c4s3)=O)[C@]2(CO)CC1)=O

InChI

InChI=1S/C21H27N3O3S/c1-15(26)23-10-9-21(14-25)13-24(12-16(21)11-23)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

FUTLHAWPZQKFBV-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

1.681

Distribution Coefficient, logD

1.681

Water Solubility, LogSw

-1.97

Polar Surface Area

60.973

Acid Dissociation Constant (pKa)

16.37

Base Dissociation Constant (pKb)

0.95

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

57.14

S997-0402 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 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 S997-0402 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S997-0402?
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What is the minimum amount of S997-0402 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S997-0402
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S997-0402
  • 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 S997-0402 available by request