J098-0580 Screening compound: 5-methanesulfonyl-N-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide

J098-0580 Screening compound: 5-methanesulfonyl-N-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide
J098-0580 Screening compound: 5-methanesulfonyl-N-[(4-methoxyphenyl)methyl]-7-methyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J098-0580
5-methanesulfonyl-N-[(4-methoxyphenyl)methyl]-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

J098-0580

Molecular Formula

C20H24N2O5S (C20 H24 N2 O5 S)

Compound Name

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

IUPAC name

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

SMILES

Cc(cc1)cc(N(CC2)S(C)(=O)=O)c1OC2C(NCc(cc1)ccc1OC)=O

InChI

InChI=1S/C20H24N2O5S/c1-14-4-9-18-17(12-14)22(28(3,24)25)11-10-19(27-18)20(23)21-13-15-5-7-16(26-2)8-6-15/h4-9,12,19H,10-11,13H2,1-3H3,(H,21,23)/t19-/m1/s1

InChI Key

FDMCHZYDLCIYBM-LJQANCHMSA-N

MDL Number (MFCD)

MFCD27225293

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

404.49

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

2.256

Distribution Coefficient, logD

2.256

Water Solubility, LogSw

-2.82

Polar Surface Area

70.510

Acid Dissociation Constant (pKa)

13.71

Base Dissociation Constant (pKb)

-1.57

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

35.00

J098-0580 in Drug Discovery

Included in Screening Libraries

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 J098-0580 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J098-0580?
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What is the minimum amount of J098-0580 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J098-0580
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J098-0580
  • 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 J098-0580 available by request