S841-0122 Screening compound: phenyl{3-[7-(3-pyridylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-pyrrolidinyl}methanone

S841-0122 Screening compound: phenyl{3-[7-(3-pyridylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-pyrrolidinyl}methanone
S841-0122 Screening compound: phenyl{3-[7-(3-pyridylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-pyrrolidinyl}methanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S841-0122
phenyl{3-[7-(3-pyridylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-pyrrolidinyl}methanone

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

S841-0122

Molecular Formula

C23H26N6O (C23 H26 N6 O)

Compound Name

phenyl{3-[7-(3-pyridylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]-1-pyrrolidinyl}methanone

IUPAC name

3-{[3-(1-benzoylpyrrolidin-3-yl)-5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-7-yl]methyl}pyridine

SMILES

O=C(c1ccccc1)N(CC1)CC1c1nnc2n1CCN(Cc1cnccc1)CC2

InChI

InChI=1S/C23H26N6O/c30-23(19-6-2-1-3-7-19)28-12-8-20(17-28)22-26-25-21-9-11-27(13-14-29(21)22)16-18-5-4-10-24-15-18/h1-7,10,15,20H,8-9,11-14,16-17H2/t20-/m1/s1

InChI Key

UKQSJQONCVCNPT-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD30465815

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

402.5

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.902

Distribution Coefficient, logD

0.877

Water Solubility, LogSw

-0.69

Polar Surface Area

55.269

Acid Dissociation Constant (pKa)

20.49

Base Dissociation Constant (pKb)

6.18

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

39.13

S841-0122 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)

Alpha-Helix Mimetics Library (25899 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with S841-0122 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S841-0122?
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What is the minimum amount of S841-0122 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S841-0122
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S841-0122
  • 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 S841-0122 available by request