S831-2401 Screening compound: 3-(1H-1,3-benzodiazol-2-yl)-1-[3-(hydroxymethyl)-4-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one

S831-2401 Screening compound: 3-(1H-1,3-benzodiazol-2-yl)-1-[3-(hydroxymethyl)-4-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one
S831-2401 Screening compound: 3-(1H-1,3-benzodiazol-2-yl)-1-[3-(hydroxymethyl)-4-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound S831-2401
3-(1H-1,3-benzodiazol-2-yl)-1-[3-(hydroxymethyl)-4-(pyridin-2-yl)pyrrolidin-1-yl]propan-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

S831-2401

Molecular Formula

C20H22N4O2 (C20 H22 N4 O2)

Compound Name

3-(1H-1,3-benzodiazol-2-yl)-1-[3-(hydroxymethyl)-4-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one

IUPAC name

3-(1H-13-benzodiazol-2-yl)-1-[(3S4S)-3-(hydroxymethyl)-4-(pyridin-2-yl)pyrrolidin-1-yl]propan-1-one

SMILES

OC[C@@H](CN(C1)C(CCc2nc(cccc3)c3[nH]2)=O)[C@H]1c1ncccc1

InChI

InChI=1S/C20H22N4O2/c25-13-14-11-24(12-15(14)16-5-3-4-10-21-16)20(26)9-8-19-22-17-6-1-2-7-18(17)23-19/h1-7,10,14-15,25H,8-9,11-13H2,(H,22,23)/t14-,15+/m0/s1

InChI Key

KIJGXMHSXCFBCH-LSDHHAIUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

350.42

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.347

Distribution Coefficient, logD

1.280

Water Solubility, LogSw

-2.06

Polar Surface Area

62.765

Acid Dissociation Constant (pKa)

13.46

Base Dissociation Constant (pKb)

6.63

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

35.00

S831-2401 in Drug Discovery

Included in Screening Libraries

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

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

Protein-Protein Interaction Library (218420 compounds)

Peptidomimetics of Beta-Turn Motifs Library (2153 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 S831-2401 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S831-2401?
Check Price and Availability of S831-2401, 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 S831-2401 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S831-2401
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S831-2401
  • 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 S831-2401 available by request