J098-0485 Screening compound: 5-methanesulfonyl-7-methyl-2-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine

J098-0485 Screening compound: 5-methanesulfonyl-7-methyl-2-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine
J098-0485 Screening compound: 5-methanesulfonyl-7-methyl-2-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine alternative view

Chemical Structure Depiction of ChemDiv screening compound J098-0485
5-methanesulfonyl-7-methyl-2-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine

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

J098-0485

Molecular Formula

C16H22N2O4S (C16 H22 N2 O4 S)

Compound Name

5-methanesulfonyl-7-methyl-2-(pyrrolidine-1-carbonyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine

IUPAC name

5-methanesulfonyl-7-methyl-2-(pyrrolidine-1-carbonyl)-2345-tetrahydro-15-benzoxazepine

SMILES

Cc(cc1)cc(N(CC2)S(C)(=O)=O)c1OC2C(N1CCCC1)=O

InChI

InChI=1S/C16H22N2O4S/c1-12-5-6-14-13(11-12)18(23(2,20)21)10-7-15(22-14)16(19)17-8-3-4-9-17/h5-6,11,15H,3-4,7-10H2,1-2H3/t15-/m1/s1

InChI Key

ZLPVAEWIYCASMU-OAHLLOKOSA-N

MDL Number (MFCD)

MFCD27225229

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

338.43

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

0.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

1.893

Distribution Coefficient, logD

1.893

Water Solubility, LogSw

-2.55

Polar Surface Area

55.567

Acid Dissociation Constant (pKa)

22.85

Base Dissociation Constant (pKb)

-0.93

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

56.30

J098-0485 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Anticancer Library (62698 compounds)

CNS MPO Library (28609 compounds)

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Nervous system
Targets:
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J098-0485 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J098-0485?
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What is the minimum amount of J098-0485 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J098-0485
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J098-0485
  • 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 J098-0485 available by request