S841-0119 Screening compound: 3-(1-benzyltetrahydro-1H-pyrrol-3-yl)-7-(3-pyridylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

S841-0119 Screening compound: 3-(1-benzyltetrahydro-1H-pyrrol-3-yl)-7-(3-pyridylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine
S841-0119 Screening compound: 3-(1-benzyltetrahydro-1H-pyrrol-3-yl)-7-(3-pyridylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound S841-0119
3-(1-benzyltetrahydro-1H-pyrrol-3-yl)-7-(3-pyridylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

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

S841-0119

Molecular Formula

C23H28N6 (C23 H28 N6)

Compound Name

3-(1-benzyltetrahydro-1H-pyrrol-3-yl)-7-(3-pyridylmethyl)-6,7,8,9-tetrahydro-5H-[1,2,4]triazolo[4,3-d][1,4]diazepine

IUPAC name

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

SMILES

C(c1ccccc1)N(CC1)CC1c1nnc2n1CCN(Cc1cccnc1)CC2

InChI

InChI=1S/C23H28N6/c1-2-5-19(6-3-1)16-28-11-8-21(18-28)23-26-25-22-9-12-27(13-14-29(22)23)17-20-7-4-10-24-15-20/h1-7,10,15,21H,8-9,11-14,16-18H2/t21-/m0/s1

InChI Key

UTQHZVBRXAVTRD-NRFANRHFSA-N

MDL Number (MFCD)

MFCD30465818

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

388.52

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.469

Distribution Coefficient, logD

-0.703

Water Solubility, LogSw

-0.71

Polar Surface Area

42.353

Acid Dissociation Constant (pKa)

20.49

Base Dissociation Constant (pKb)

9.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

43.48

S841-0119 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)

Protein-Protein Interaction Library (218420 compounds)

Alpha-Helix Mimetics Library (25899 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 S841-0119 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S841-0119?
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What is the minimum amount of S841-0119 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S841-0119
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S841-0119
  • 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 S841-0119 available by request