S841-0058 Screening compound: 1-[3-(1-isobutyltetrahydro-1H-pyrrol-3-yl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-methyl-1-propanone

S841-0058 Screening compound: 1-[3-(1-isobutyltetrahydro-1H-pyrrol-3-yl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-methyl-1-propanone
S841-0058 Screening compound: 1-[3-(1-isobutyltetrahydro-1H-pyrrol-3-yl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-methyl-1-propanone alternative view

Chemical Structure Depiction of ChemDiv screening compound S841-0058
1-[3-(1-isobutyltetrahydro-1H-pyrrol-3-yl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-methyl-1-propanone

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

S841-0058

Molecular Formula

C18H31N5O (C18 H31 N5 O)

Compound Name

1-[3-(1-isobutyltetrahydro-1H-pyrrol-3-yl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]-2-methyl-1-propanone

IUPAC name

2-methyl-1-{3-[1-(2-methylpropyl)pyrrolidin-3-yl]-5H6H7H8H9H-[124]triazolo[43-d][14]diazepin-7-yl}propan-1-one

SMILES

CC(C)CN(CC1)CC1c1nnc(CC2)n1CCN2C(C(C)C)=O

InChI

InChI=1S/C18H31N5O/c1-13(2)11-21-7-5-15(12-21)17-20-19-16-6-8-22(9-10-23(16)17)18(24)14(3)4/h13-15H,5-12H2,1-4H3/t15-/m0/s1

InChI Key

FRTVKJROZSNJOS-HNNXBMFYSA-N

MDL Number (MFCD)

MFCD30465460

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

333.48

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

1.449

Distribution Coefficient, logD

-1.899

Water Solubility, LogSw

-1.31

Polar Surface Area

46.294

Acid Dissociation Constant (pKa)

21.07

Base Dissociation Constant (pKb)

10.75

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

83.33

S841-0058 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Peptidomimetic Library (37031 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with S841-0058 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S841-0058?
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What is the minimum amount of S841-0058 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S841-0058
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S841-0058
  • 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 S841-0058 available by request