J098-1352 Screening compound: 7-chloro-5-methanesulfonyl-N-(2-{[(3-methylphenyl)methyl]sulfanyl}ethyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide

J098-1352 Screening compound: 7-chloro-5-methanesulfonyl-N-(2-{[(3-methylphenyl)methyl]sulfanyl}ethyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide
J098-1352 Screening compound: 7-chloro-5-methanesulfonyl-N-(2-{[(3-methylphenyl)methyl]sulfanyl}ethyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J098-1352
7-chloro-5-methanesulfonyl-N-(2-{[(3-methylphenyl)methyl]sulfanyl}ethyl)-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

J098-1352

Molecular Formula

C21H25ClN2O4S2 (C21 H25 ClN2 O4 S2)

Compound Name

7-chloro-5-methanesulfonyl-N-(2-{[(3-methylphenyl)methyl]sulfanyl}ethyl)-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-carboxamide

IUPAC name

7-chloro-5-methanesulfonyl-N-(2-{[(3-methylphenyl)methyl]sulfanyl}ethyl)-2345-tetrahydro-15-benzoxazepine-2-carboxamide

SMILES

Cc1cccc(CSCCNC(C(CC2)Oc(ccc(Cl)c3)c3N2S(C)(=O)=O)=O)c1

InChI

InChI=1S/C21H25ClN2O4S2/c1-15-4-3-5-16(12-15)14-29-11-9-23-21(25)20-8-10-24(30(2,26)27)18-13-17(22)6-7-19(18)28-20/h3-7,12-13,20H,8-11,14H2,1-2H3,(H,23,25)/t20-/m1/s1

InChI Key

MOIBHJQWAOPSBF-HXUWFJFHSA-N

MDL Number (MFCD)

MFCD13986125

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

469.03

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

4.021

Distribution Coefficient, logD

4.021

Water Solubility, LogSw

-4.32

Polar Surface Area

62.808

Acid Dissociation Constant (pKa)

14.15

Base Dissociation Constant (pKb)

0.40

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

38.10

J098-1352 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

KRAS-Targeted Library (16000 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
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases
  • Kinases
Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics

References: we are preparing a list of scientific research reports with J098-1352 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J098-1352?
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What is the minimum amount of J098-1352 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J098-1352
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J098-1352
  • 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 J098-1352 available by request