S868-0402 Screening compound: 2-(methylsulfonyl)-N-[2-(4-pyridyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide

S868-0402 Screening compound: 2-(methylsulfonyl)-N-[2-(4-pyridyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
S868-0402 Screening compound: 2-(methylsulfonyl)-N-[2-(4-pyridyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S868-0402
2-(methylsulfonyl)-N-[2-(4-pyridyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide

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

S868-0402

Molecular Formula

C17H22N4O3S (C17 H22 N4 O3 S)

Compound Name

2-(methylsulfonyl)-N-[2-(4-pyridyl)ethyl]-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide

IUPAC name

2-methanesulfonyl-N-[2-(pyridin-4-yl)ethyl]-1H2H3H4H5H-pyrrolo[12-a][14]diazepine-7-carboxamide

SMILES

CS(N1Cc2ccc(C(NCCc3ccncc3)=O)n2CCC1)(=O)=O

InChI

InChI=1S/C17H22N4O3S/c1-25(23,24)20-11-2-12-21-15(13-20)3-4-16(21)17(22)19-10-7-14-5-8-18-9-6-14/h3-6,8-9H,2,7,10-13H2,1H3,(H,19,22)

InChI Key

CRNPEGVKQFEEEY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32228491

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

362.45

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

0.193

Distribution Coefficient, logD

0.148

Water Solubility, LogSw

-1.99

Polar Surface Area

66.215

Acid Dissociation Constant (pKa)

13.85

Base Dissociation Constant (pKb)

6.44

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

41.18

S868-0402 in Drug Discovery

Included in Screening Libraries

Arginase Targeted Library (2009 compounds)

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

Ion Channels Focused Library (26372 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Male
  • Cardiovascular
  • Nervous system
  • Cardiovascular
Targets:
  • Others
  • Ion Channels

References: we are preparing a list of scientific research reports with S868-0402 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S868-0402?
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What is the minimum amount of S868-0402 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S868-0402
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S868-0402
  • 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 S868-0402 available by request