J098-0598 Screening compound: N-[4-(benzyloxy)phenyl]-5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide

J098-0598 Screening compound: N-[4-(benzyloxy)phenyl]-5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide
J098-0598 Screening compound: N-[4-(benzyloxy)phenyl]-5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J098-0598
N-[4-(benzyloxy)phenyl]-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

J098-0598

Molecular Formula

C25H26N2O5S (C25 H26 N2 O5 S)

Compound Name

N-[4-(benzyloxy)phenyl]-5-methanesulfonyl-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide

IUPAC name

N-[4-(benzyloxy)phenyl]-5-methanesulfonyl-7-methyl-2345-tetrahydro-15-benzoxazepine-2-carboxamide

SMILES

Cc(cc1)cc(N(CC2)S(C)(=O)=O)c1OC2C(Nc(cc1)ccc1OCc1ccccc1)=O

InChI

InChI=1S/C25H26N2O5S/c1-18-8-13-23-22(16-18)27(33(2,29)30)15-14-24(32-23)25(28)26-20-9-11-21(12-10-20)31-17-19-6-4-3-5-7-19/h3-13,16,24H,14-15,17H2,1-2H3,(H,26,28)/t24-/m1/s1

InChI Key

MSULFPCGRXSQFC-XMMPIXPASA-N

MDL Number (MFCD)

MFCD27225309

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

466.56

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

4.171

Distribution Coefficient, logD

4.171

Water Solubility, LogSw

-4.35

Polar Surface Area

68.872

Acid Dissociation Constant (pKa)

11.89

Base Dissociation Constant (pKb)

4.09

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

24.00

J098-0598 in Drug Discovery

Included in Screening Libraries

Eccentric PPI Library (11937 compounds)

KRAS-Targeted Library (16000 compounds)

Protein-Protein Interaction Library (218420 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
Structure:
  • Cyclic compounds
Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with J098-0598 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J098-0598?
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What is the minimum amount of J098-0598 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J098-0598
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J098-0598
  • 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 J098-0598 available by request