4072-2557 Screening compound: N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

4072-2557 Screening compound: N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanamide
4072-2557 Screening compound: N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4072-2557
N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

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

4072-2557

Molecular Formula

C22H21N3O3S (C22 H21 N3 O3 S)

Compound Name

N-{3-cyano-4H,5H,6H,7H,8H-cyclohepta[b]thiophen-2-yl}-4-(1,3-dioxo-2,3-dihydro-1H-isoindol-2-yl)butanamide

IUPAC name

N-{3-cyano-4H5H6H7H8H-cyclohepta[b]thiophen-2-yl}-4-(13-dioxo-23-dihydro-1H-isoindol-2-yl)butanamide

SMILES

N#Cc1c(NC(CCCN(C(c2c3cccc2)=O)C3=O)=O)sc2c1CCCCC2

InChI

InChI=1S/C22H21N3O3S/c23-13-17-14-7-2-1-3-10-18(14)29-20(17)24-19(26)11-6-12-25-21(27)15-8-4-5-9-16(15)22(25)28/h4-5,8-9H,1-3,6-7,10-12H2,(H,24,26)

InChI Key

VOZLXRLVSNFPCI-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02988175

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

407.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.138

Distribution Coefficient, logD

1.824

Water Solubility, LogSw

-3.57

Polar Surface Area

69.721

Acid Dissociation Constant (pKa)

6.11

Base Dissociation Constant (pKb)

-4.03

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.40

4072-2557 in Drug Discovery

Included in Screening Libraries

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

Proline Kinase Library (2105 compounds)

Akt-Targeted Library (14764 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Nervous system
  • Male
  • Female
  • Endocrine
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases
  • Kinases

References: we are preparing a list of scientific research reports with 4072-2557 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4072-2557?
Check Price and Availability of 4072-2557, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 4072-2557 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4072-2557
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4072-2557
  • 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 4072-2557 available by request