J098-0176 Screening compound: methyl 4-chloro-3-(5-methanesulfonyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-amido)benzoate

J098-0176 Screening compound: methyl 4-chloro-3-(5-methanesulfonyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-amido)benzoate
J098-0176 Screening compound: methyl 4-chloro-3-(5-methanesulfonyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-amido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound J098-0176
methyl 4-chloro-3-(5-methanesulfonyl-2,3,4,5-tetrahydro-1,5-benzoxazepine-2-amido)benzoate

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

J098-0176

Molecular Formula

C19H19ClN2O6S (C19 H19 ClN2 O6 S)

Compound Name

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

IUPAC name

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

SMILES

COC(c(cc1)cc(NC(C(CC2)Oc(cccc3)c3N2S(C)(=O)=O)=O)c1Cl)=O

InChI

InChI=1S/C19H19ClN2O6S/c1-27-19(24)12-7-8-13(20)14(11-12)21-18(23)17-9-10-22(29(2,25)26)15-5-3-4-6-16(15)28-17/h3-8,11,17H,9-10H2,1-2H3,(H,21,23)/t17-/m0/s1

InChI Key

SIVIEVNSQWVKPD-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD13988797

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

438.89

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

3.051

Distribution Coefficient, logD

3.049

Water Solubility, LogSw

-3.63

Polar Surface Area

82.120

Acid Dissociation Constant (pKa)

9.76

Base Dissociation Constant (pKb)

-2.52

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

26.30

J098-0176 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)

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 J098-0176 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J098-0176?
Check Price and Availability of J098-0176, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of J098-0176 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J098-0176
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J098-0176
  • 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 J098-0176 available by request