S868-0407 Screening compound: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(methylsulfonyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide

S868-0407 Screening compound: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(methylsulfonyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide
S868-0407 Screening compound: N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(methylsulfonyl)-2,3,4,5-tetrahydro-1H-pyrrolo[1,2-a][1,4]diazepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound S868-0407
N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-2-(methylsulfonyl)-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

S868-0407

Molecular Formula

C21H26N4O4S (C21 H26 N4 O4 S)

Compound Name

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

IUPAC name

2-methanesulfonyl-N-[2-(5-methoxy-1H-indol-3-yl)ethyl]-1H2H3H4H5H-pyrrolo[12-a][14]diazepine-7-carboxamide

SMILES

COc(cc1)cc2c1[nH]cc2CCNC(c1ccc(C2)n1CCCN2S(C)(=O)=O)=O

InChI

InChI=1S/C21H26N4O4S/c1-29-17-5-6-19-18(12-17)15(13-23-19)8-9-22-21(26)20-7-4-16-14-24(30(2,27)28)10-3-11-25(16)20/h4-7,12-13,23H,3,8-11,14H2,1-2H3,(H,22,26)

InChI Key

PKRIOVYYTYAXBT-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD32228537

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

430.53

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

1.920

Distribution Coefficient, logD

1.920

Water Solubility, LogSw

-2.84

Polar Surface Area

74.202

Acid Dissociation Constant (pKa)

13.65

Base Dissociation Constant (pKb)

0.15

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

38.10

S868-0407 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with S868-0407 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound S868-0407?
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What is the minimum amount of S868-0407 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for S868-0407
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for S868-0407
  • 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 S868-0407 available by request