S831-3165 Screening compound: 5-[3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazole

S831-3165 Screening compound: 5-[3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazole
S831-3165 Screening compound: 5-[3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazole alternative view

Chemical Structure Depiction of ChemDiv screening compound S831-3165
5-[3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazole

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

S831-3165

Molecular Formula

C19H20N4O2 (C19 H20 N4 O2)

Compound Name

5-[3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-1,3-benzodiazole

IUPAC name

5-[(3S4S)-3-(methoxymethyl)-4-(pyridin-2-yl)pyrrolidine-1-carbonyl]-1H-13-benzodiazole

SMILES

COC[C@@H](CN(C1)C(c(cc2)cc3c2[nH]cn3)=O)[C@H]1c1ncccc1

InChI

InChI=1S/C19H20N4O2/c1-25-11-14-9-23(10-15(14)16-4-2-3-7-20-16)19(24)13-5-6-17-18(8-13)22-12-21-17/h2-8,12,14-15H,9-11H2,1H3,(H,21,22)/t14-,15+/m0/s1

InChI Key

KUEYENFGUSOVDZ-LSDHHAIUSA-N

MDL Number (MFCD)

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

336.39

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.021

Distribution Coefficient, logD

1.014

Water Solubility, LogSw

-2.16

Polar Surface Area

54.849

Acid Dissociation Constant (pKa)

11.42

Base Dissociation Constant (pKb)

5.66

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

31.58

S831-3165 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)

Antibacterial Compounds Library (13827 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
Therapeutical areas:
  • Infections
  • Immune system
  • animal

References: we are preparing a list of scientific research reports with S831-3165 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S831-3165?
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What is the minimum amount of S831-3165 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S831-3165
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S831-3165
  • 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 S831-3165 available by request