S841-0145 Screening compound: 3-{[3-(1-isobutyryltetrahydro-1H-pyrrol-3-yl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}benzoic acid

S841-0145 Screening compound: 3-{[3-(1-isobutyryltetrahydro-1H-pyrrol-3-yl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}benzoic acid
S841-0145 Screening compound: 3-{[3-(1-isobutyryltetrahydro-1H-pyrrol-3-yl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound S841-0145
3-{[3-(1-isobutyryltetrahydro-1H-pyrrol-3-yl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}benzoic acid

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

S841-0145

Molecular Formula

C22H27N5O4 (C22 H27 N5 O4)

Compound Name

3-{[3-(1-isobutyryltetrahydro-1H-pyrrol-3-yl)-5,6,8,9-tetrahydro-7H-[1,2,4]triazolo[4,3-d][1,4]diazepin-7-yl]carbonyl}benzoic acid

IUPAC name

3-{3-[1-(2-methylpropanoyl)pyrrolidin-3-yl]-5H6H7H8H9H-[124]triazolo[43-d][14]diazepine-7-carbonyl}benzoic acid

SMILES

CC(C)C(N(CC1)CC1c1nnc(CC2)n1CCN2C(c1cccc(C(O)=O)c1)=O)=O

InChI

InChI=1S/C22H27N5O4/c1-14(2)20(28)26-8-6-17(13-26)19-24-23-18-7-9-25(10-11-27(18)19)21(29)15-4-3-5-16(12-15)22(30)31/h3-5,12,14,17H,6-11,13H2,1-2H3,(H,30,31)/t17-/m0/s1

InChI Key

DXNBOKGUIBCYAZ-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD30465337

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

425.49

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

1.096

Distribution Coefficient, logD

-2.665

Water Solubility, LogSw

-1.75

Polar Surface Area

87.346

Acid Dissociation Constant (pKa)

3.64

Base Dissociation Constant (pKb)

6.83

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

50.00

S841-0145 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 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 S841-0145 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S841-0145?
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What is the minimum amount of S841-0145 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S841-0145
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S841-0145
  • 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 S841-0145 available by request