J098-1353 Screening compound: methyl 3-(7-chloro-5-methanesulfonyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-amido)-4-methylbenzoate

J098-1353 Screening compound: methyl 3-(7-chloro-5-methanesulfonyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-amido)-4-methylbenzoate
J098-1353 Screening compound: methyl 3-(7-chloro-5-methanesulfonyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-amido)-4-methylbenzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound J098-1353
methyl 3-(7-chloro-5-methanesulfonyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-amido)-4-methylbenzoate

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

J098-1353

Molecular Formula

C20H21ClN2O6S (C20 H21 ClN2 O6 S)

Compound Name

methyl 3-(7-chloro-5-methanesulfonyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-amido)-4-methylbenzoate

IUPAC name

methyl 3-(7-chloro-5-methanesulfonyl-2345-tetrahydro-15-benzoxazepine-2-amido)-4-methylbenzoate

SMILES

Cc(ccc(C(OC)=O)c1)c1NC(C(CC1)Oc(ccc(Cl)c2)c2N1S(C)(=O)=O)=O

InChI

InChI=1S/C20H21ClN2O6S/c1-12-4-5-13(20(25)28-2)10-15(12)22-19(24)18-8-9-23(30(3,26)27)16-11-14(21)6-7-17(16)29-18/h4-7,10-11,18H,8-9H2,1-3H3,(H,22,24)/t18-/m1/s1

InChI Key

UQSRZJPYRIUIBZ-GOSISDBHSA-N

MDL Number (MFCD)

MFCD13986205

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.92

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.232

Distribution Coefficient, logD

3.232

Water Solubility, LogSw

-3.74

Polar Surface Area

82.120

Acid Dissociation Constant (pKa)

11.41

Base Dissociation Constant (pKb)

-0.98

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

30.00

J098-1353 in Drug Discovery

Included in Screening Libraries

Nonpeptide Peptidomimetics PPI Library (18997 compounds)

Protein-Protein Interaction Library (218420 compounds)

SH2 Library (10483 compounds)

Recognition Elements PPI Library (24135 compounds)

Included in 1.7M Stock Database

Mechanism of action:
  • PPI modulators
  • PPI modulators
  • PPI modulators
  • PPI modulators
Structure:
  • Mimetics
  • Mimetics
Therapeutical areas:
  • Cancer
  • Endocrine

References: we are preparing a list of scientific research reports with J098-1353 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J098-1353?
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What is the minimum amount of J098-1353 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J098-1353
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J098-1353
  • 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 J098-1353 available by request