J031-1543 Screening compound: N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetamide

J031-1543 Screening compound: N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetamide
J031-1543 Screening compound: N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-1543
N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetamide

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

J031-1543

Molecular Formula

C21H20F3N3O4 (C21 H20 F3 N3 O4)

Compound Name

N-[(8-methoxy-3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-[2-(trifluoromethyl)-1H-1,3-benzodiazol-1-yl]acetamide

IUPAC name

N-[(8-methoxy-34-dihydro-2H-15-benzodioxepin-7-yl)methyl]-2-[2-(trifluoromethyl)-1H-13-benzodiazol-1-yl]acetamide

SMILES

COc1c(CNC(Cn2c(cccc3)c3nc2C(F)(F)F)=O)cc2OCCCOc2c1

InChI

InChI=1S/C21H20F3N3O4/c1-29-16-10-18-17(30-7-4-8-31-18)9-13(16)11-25-19(28)12-27-15-6-3-2-5-14(15)26-20(27)21(22,23)24/h2-3,5-6,9-10H,4,7-8,11-12H2,1H3,(H,25,28)

InChI Key

WARRZALAMIUTAL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27221019

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

435.4

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.130

Distribution Coefficient, logD

3.130

Water Solubility, LogSw

-3.29

Polar Surface Area

58.423

Acid Dissociation Constant (pKa)

14.22

Base Dissociation Constant (pKb)

1.18

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

33.30

J031-1543 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

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

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

PI3K-Targeted Library (17255 compounds)

Protein-Protein Interaction Library (218420 compounds)

SmartTM Library (51161 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with J031-1543 chemical compound. It will be published here after verification.

Frequently Asked Questions

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Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-1543
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  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-1543
  • 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 J031-1543 available by request