J031-0465 Screening compound: N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

J031-0465 Screening compound: N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide
J031-0465 Screening compound: N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-0465
N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-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

J031-0465

Molecular Formula

C19H20N2O4S (C19 H20 N2 O4 S)

Compound Name

N-(3-carbamoyl-4,5,6,7-tetrahydro-1-benzothiophen-2-yl)-3,4-dihydro-2H-1,5-benzodioxepine-7-carboxamide

IUPAC name

N-(3-carbamoyl-4567-tetrahydro-1-benzothiophen-2-yl)-34-dihydro-2H-15-benzodioxepine-7-carboxamide

SMILES

NC(c1c(NC(c(cc2)cc3c2OCCCO3)=O)sc2c1CCCC2)=O

InChI

InChI=1S/C19H20N2O4S/c20-17(22)16-12-4-1-2-5-15(12)26-19(16)21-18(23)11-6-7-13-14(10-11)25-9-3-8-24-13/h6-7,10H,1-5,8-9H2,(H2,20,22)(H,21,23)

InChI Key

LQSDMXCUHQPKBY-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD15078983

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

372.44

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.525

Distribution Coefficient, logD

0.786

Water Solubility, LogSw

-2.41

Polar Surface Area

73.258

Acid Dissociation Constant (pKa)

6.75

Base Dissociation Constant (pKb)

-2.06

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.80

J031-0465 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein-Protein Interaction Library (218420 compounds)

Adenosine Receptors Targeted Library (19896 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Digestive system
  • Respiratory tract
  • Nervous system
  • Eye
  • Cardiovascular
Targets:
  • Kinases
  • GPCR
Mechanism of action:
  • PPI modulators
  • Receptor's ligands
  • PPI modulators
Structure:
  • Mimetics

References: we are preparing a list of scientific research reports with J031-0465 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-0465?
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What is the minimum amount of J031-0465 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-0465
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-0465
  • 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 J031-0465 available by request