J098-0097 Screening compound: 5-methanesulfonyl-N-[(2-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide

J098-0097 Screening compound: 5-methanesulfonyl-N-[(2-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide
J098-0097 Screening compound: 5-methanesulfonyl-N-[(2-methoxyphenyl)methyl]-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J098-0097
5-methanesulfonyl-N-[(2-methoxyphenyl)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

J098-0097

Molecular Formula

C19H22N2O5S (C19 H22 N2 O5 S)

Compound Name

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

IUPAC name

5-methanesulfonyl-N-[(2-methoxyphenyl)methyl]-2345-tetrahydro-15-benzoxazepine-2-carboxamide

SMILES

COc1c(CNC(C(CC2)Oc(cccc3)c3N2S(C)(=O)=O)=O)cccc1

InChI

InChI=1S/C19H22N2O5S/c1-25-16-9-5-3-7-14(16)13-20-19(22)18-11-12-21(27(2,23)24)15-8-4-6-10-17(15)26-18/h3-10,18H,11-13H2,1-2H3,(H,20,22)/t18-/m1/s1

InChI Key

UXUJETZDLWPTGJ-GOSISDBHSA-N

MDL Number (MFCD)

MFCD13984675

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

390.46

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

2.038

Distribution Coefficient, logD

2.038

Water Solubility, LogSw

-2.52

Polar Surface Area

70.597

Acid Dissociation Constant (pKa)

12.71

Base Dissociation Constant (pKb)

-1.29

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

31.60

J098-0097 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 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

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J098-0097 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J098-0097?
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What is the minimum amount of J098-0097 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J098-0097
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J098-0097
  • 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 J098-0097 available by request