D443-0856 Screening compound: ethyl 6-ethyl-2-(7-methoxy-1-benzoxepine-4-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

D443-0856 Screening compound: ethyl 6-ethyl-2-(7-methoxy-1-benzoxepine-4-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
D443-0856 Screening compound: ethyl 6-ethyl-2-(7-methoxy-1-benzoxepine-4-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D443-0856
ethyl 6-ethyl-2-(7-methoxy-1-benzoxepine-4-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

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

D443-0856

Molecular Formula

C25H27NO5S (C25 H27 NO5 S)

Compound Name

ethyl 6-ethyl-2-(7-methoxy-1-benzoxepine-4-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

IUPAC name

ethyl 6-ethyl-2-(7-methoxy-1-benzoxepine-4-amido)-4567-tetrahydro-1-benzothiophene-3-carboxylate

SMILES

CCC(CC1)Cc2c1c(C(OCC)=O)c(NC(C1=Cc(cc(cc3)OC)c3OC=C1)=O)s2

InChI

InChI=1S/C25H27NO5S/c1-4-15-6-8-19-21(12-15)32-24(22(19)25(28)30-5-2)26-23(27)16-10-11-31-20-9-7-18(29-3)14-17(20)13-16/h7,9-11,13-15H,4-6,8,12H2,1-3H3,(H,26,27)/t15-/m1/s1

InChI Key

XKBWSMWFCVKNMZ-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD12967704

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.56

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.184

Distribution Coefficient, logD

3.694

Water Solubility, LogSw

-5.65

Polar Surface Area

56.967

Acid Dissociation Constant (pKa)

4.91

Base Dissociation Constant (pKb)

-2.21

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

36.00

D443-0856 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Eccentric PPI Library (11937 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Kinases
  • Kinases
  • Phosphatases
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D443-0856 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D443-0856?
Check Price and Availability of D443-0856, 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 D443-0856 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D443-0856
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D443-0856
  • 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 D443-0856 available by request