J031-1275 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-(3-formyl-1H-indol-1-yl)acetamide

J031-1275 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-(3-formyl-1H-indol-1-yl)acetamide
J031-1275 Screening compound: N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-(3-formyl-1H-indol-1-yl)acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J031-1275
N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-(3-formyl-1H-indol-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

J031-1275

Molecular Formula

C21H20N2O4 (C21 H20 N2 O4)

Compound Name

N-[(3,4-dihydro-2H-1,5-benzodioxepin-7-yl)methyl]-2-(3-formyl-1H-indol-1-yl)acetamide

IUPAC name

N-[(34-dihydro-2H-15-benzodioxepin-7-yl)methyl]-2-(3-formyl-1H-indol-1-yl)acetamide

SMILES

O=Cc1cn(CC(NCc(cc2)cc3c2OCCCO3)=O)c2c1cccc2

InChI

InChI=1S/C21H20N2O4/c24-14-16-12-23(18-5-2-1-4-17(16)18)13-21(25)22-11-15-6-7-19-20(10-15)27-9-3-8-26-19/h1-2,4-7,10,12,14H,3,8-9,11,13H2,(H,22,25)

InChI Key

GSZQLAUHVFSJNU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD27220907

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

364.4

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

2.041

Distribution Coefficient, logD

2.041

Water Solubility, LogSw

-2.95

Polar Surface Area

56.755

Acid Dissociation Constant (pKa)

14.37

Base Dissociation Constant (pKb)

-0.19

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.80

J031-1275 in Drug Discovery

Included in Screening Libraries

Covalent Inhibitors Library (7986 compounds)

?ysteine Targeted Covalent Library (39471 compounds)

Included in 1.7M Stock Database

Structure:
  • Cyclic compounds
  • 3D
  • Fragments

References: we are preparing a list of scientific research reports with J031-1275 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J031-1275?
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What is the minimum amount of J031-1275 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J031-1275
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J031-1275
  • 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 J031-1275 available by request