D547-0111 Screening compound: methyl 6-methyl-2-(7-methyl-1-benzoxepine-4-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate

D547-0111 Screening compound: methyl 6-methyl-2-(7-methyl-1-benzoxepine-4-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate
D547-0111 Screening compound: methyl 6-methyl-2-(7-methyl-1-benzoxepine-4-amido)-4,5,6,7-tetrahydro-1-benzothiophene-3-carboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound D547-0111
methyl 6-methyl-2-(7-methyl-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

D547-0111

Molecular Formula

C23H23NO4S (C23 H23 NO4 S)

Compound Name

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

IUPAC name

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

SMILES

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

InChI

InChI=1S/C23H23NO4S/c1-13-5-7-18-16(10-13)12-15(8-9-28-18)21(25)24-22-20(23(26)27-3)17-6-4-14(2)11-19(17)29-22/h5,7-10,12,14H,4,6,11H2,1-3H3,(H,24,25)/t14-/m1/s1

InChI Key

BIZYWILXPXGNII-CQSZACIVSA-N

MDL Number (MFCD)

MFCD12967602

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

409.51

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.607

Distribution Coefficient, logD

3.117

Water Solubility, LogSw

-5.51

Polar Surface Area

49.843

Acid Dissociation Constant (pKa)

4.91

Base Dissociation Constant (pKb)

-2.13

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.40

D547-0111 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiparasite Library (23996 compounds)

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Targeted Diversity Library (40567 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Agro:
  • Agro
Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with D547-0111 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound D547-0111?
Check Price and Availability of D547-0111, 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 D547-0111 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for D547-0111
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for D547-0111
  • 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 D547-0111 available by request