S606-0865 Screening compound: 3-{(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]tetrahydro-1H-pyrrol-3-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one

S606-0865 Screening compound: 3-{(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]tetrahydro-1H-pyrrol-3-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one
S606-0865 Screening compound: 3-{(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]tetrahydro-1H-pyrrol-3-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S606-0865
3-{(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]tetrahydro-1H-pyrrol-3-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-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

S606-0865

Molecular Formula

C21H21N5O2S (C21 H21 N5 O2 S)

Compound Name

3-{(3R)-1-[4-(1,3-benzothiazol-2-yl)butanoyl]tetrahydro-1H-pyrrol-3-yl}-1,3-dihydro-2H-imidazo[4,5-b]pyridin-2-one

IUPAC name

3-[(3R)-1-[4-(13-benzothiazol-2-yl)butanoyl]pyrrolidin-3-yl]-1H2H3H-imidazo[45-b]pyridin-2-one

SMILES

O=C(CCCc1nc(cccc2)c2s1)N(CC1)C[C@@H]1N(c1ncccc1N1)C1=O

InChI

InChI=1S/C21H21N5O2S/c27-19(9-3-8-18-23-15-5-1-2-7-17(15)29-18)25-12-10-14(13-25)26-20-16(24-21(26)28)6-4-11-22-20/h1-2,4-7,11,14H,3,8-10,12-13H2,(H,24,28)/t14-/m0/s1

InChI Key

HVZWNEJGAUMKQG-AWEZNQCLSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.137

Distribution Coefficient, logD

3.137

Water Solubility, LogSw

-3.32

Polar Surface Area

63.058

Acid Dissociation Constant (pKa)

12.82

Base Dissociation Constant (pKb)

1.53

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

33.33

S606-0865 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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

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

References: we are preparing a list of scientific research reports with S606-0865 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S606-0865?
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What is the minimum amount of S606-0865 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S606-0865
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S606-0865
  • 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 S606-0865 available by request