S841-0021 Screening compound: 1-benzyl-3-[7-(2-methylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]pyrrolidine

S841-0021 Screening compound: 1-benzyl-3-[7-(2-methylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]pyrrolidine
S841-0021 Screening compound: 1-benzyl-3-[7-(2-methylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]pyrrolidine alternative view

Chemical Structure Depiction of ChemDiv screening compound S841-0021
1-benzyl-3-[7-(2-methylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]pyrrolidine

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

S841-0021

Molecular Formula

C21H31N5 (C21 H31 N5)

Compound Name

1-benzyl-3-[7-(2-methylpropyl)-5H,6H,7H,8H,9H-[1,2,4]triazolo[4,3-d][1,4]diazepin-3-yl]pyrrolidine

IUPAC name

1-benzyl-3-[7-(2-methylpropyl)-5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-3-yl]pyrrolidine

SMILES

CC(C)CN1CCn2c(C3CN(Cc4ccccc4)CC3)nnc2CC1

InChI

InChI=1S/C21H31N5/c1-17(2)14-24-11-9-20-22-23-21(26(20)13-12-24)19-8-10-25(16-19)15-18-6-4-3-5-7-18/h3-7,17,19H,8-16H2,1-2H3/t19-/m0/s1

InChI Key

AVXWTPORPDSSQC-IBGZPJMESA-N

MDL Number (MFCD)

MFCD30465627

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

353.51

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

2.560

Distribution Coefficient, logD

0.388

Water Solubility, LogSw

-2.45

Polar Surface Area

33.107

Acid Dissociation Constant (pKa)

20.80

Base Dissociation Constant (pKb)

9.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

61.90

S841-0021 in Drug Discovery

Included in Screening Libraries

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

CNS BBB Library (22607 compounds)

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

Protein-Protein Interaction Library (218420 compounds)

Soluble Diversity Library (15920 compounds)

Alpha-Helix Mimetics Library (25899 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Nervous system
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with S841-0021 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S841-0021?
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What is the minimum amount of S841-0021 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S841-0021
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S841-0021
  • 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 S841-0021 available by request