J098-0499 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide

J098-0499 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide
J098-0499 Screening compound: N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J098-0499
N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-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

J098-0499

Molecular Formula

C20H22N2O6S (C20 H22 N2 O6 S)

Compound Name

N-[(2H-1,3-benzodioxol-5-yl)methyl]-5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide

IUPAC name

N-[(2H-13-benzodioxol-5-yl)methyl]-5-methanesulfonyl-7-methyl-2345-tetrahydro-15-benzoxazepine-2-carboxamide

SMILES

Cc(cc1)cc(N(CC2)S(C)(=O)=O)c1OC2C(NCc(cc1)cc2c1OCO2)=O

InChI

InChI=1S/C20H22N2O6S/c1-13-3-5-16-15(9-13)22(29(2,24)25)8-7-18(28-16)20(23)21-11-14-4-6-17-19(10-14)27-12-26-17/h3-6,9-10,18H,7-8,11-12H2,1-2H3,(H,21,23)/t18-/m1/s1

InChI Key

VKNRKMMGTHRVBO-GOSISDBHSA-N

MDL Number (MFCD)

MFCD27225238

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

418.47

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.187

Distribution Coefficient, logD

2.187

Water Solubility, LogSw

-2.79

Polar Surface Area

80.082

Acid Dissociation Constant (pKa)

14.21

Base Dissociation Constant (pKb)

-0.12

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

J098-0499 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 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
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 J098-0499 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J098-0499?
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What is the minimum amount of J098-0499 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J098-0499
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J098-0499
  • 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 J098-0499 available by request