J098-0558 Screening compound: N-(4-iodophenyl)-5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide

J098-0558 Screening compound: N-(4-iodophenyl)-5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide
J098-0558 Screening compound: N-(4-iodophenyl)-5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J098-0558
N-(4-iodophenyl)-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

J098-0558

Molecular Formula

C18H19IN2O4S (C18 H19 IN2 O4 S)

Compound Name

N-(4-iodophenyl)-5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide

IUPAC name

N-(4-iodophenyl)-5-methanesulfonyl-7-methyl-2345-tetrahydro-15-benzoxazepine-2-carboxamide

SMILES

Cc(cc1)cc(N(CC2)S(C)(=O)=O)c1OC2C(Nc(cc1)ccc1I)=O

InChI

InChI=1S/C18H19IN2O4S/c1-12-3-8-16-15(11-12)21(26(2,23)24)10-9-17(25-16)18(22)20-14-6-4-13(19)5-7-14/h3-8,11,17H,9-10H2,1-2H3,(H,20,22)/t17-/m0/s1

InChI Key

MELQLDVYBXJHDO-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD27225279

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

486.33

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

3.967

Distribution Coefficient, logD

3.967

Water Solubility, LogSw

-3.96

Polar Surface Area

61.644

Acid Dissociation Constant (pKa)

10.42

Base Dissociation Constant (pKb)

2.64

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.80

J098-0558 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds

References: we are preparing a list of scientific research reports with J098-0558 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J098-0558?
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What is the minimum amount of J098-0558 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J098-0558
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J098-0558
  • 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 J098-0558 available by request