J014-0179 Screening compound: methyl 2-chloro-5-(4-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazine-2-amido)benzoate

J014-0179 Screening compound: methyl 2-chloro-5-(4-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazine-2-amido)benzoate
J014-0179 Screening compound: methyl 2-chloro-5-(4-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazine-2-amido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound J014-0179
methyl 2-chloro-5-(4-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazine-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

J014-0179

Molecular Formula

C18H17ClN2O6S (C18 H17 ClN2 O6 S)

Compound Name

methyl 2-chloro-5-(4-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazine-2-amido)benzoate

IUPAC name

methyl 2-chloro-5-(4-methanesulfonyl-34-dihydro-2H-14-benzoxazine-2-amido)benzoate

SMILES

COC(c(cc(cc1)NC(C(C2)Oc(cccc3)c3N2S(C)(=O)=O)=O)c1Cl)=O

InChI

InChI=1S/C18H17ClN2O6S/c1-26-18(23)12-9-11(7-8-13(12)19)20-17(22)16-10-21(28(2,24)25)14-5-3-4-6-15(14)27-16/h3-9,16H,10H2,1-2H3,(H,20,22)/t16-/m0/s1

InChI Key

HMEIZSGYLMAYPT-INIZCTEOSA-N

MDL Number (MFCD)

MFCD27644393

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

424.86

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

2.684

Distribution Coefficient, logD

2.680

Water Solubility, LogSw

-3.70

Polar Surface Area

82.420

Acid Dissociation Constant (pKa)

9.51

Base Dissociation Constant (pKb)

-3.26

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

J014-0179 in Drug Discovery

Included in Screening Libraries

SH2 Library (10483 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with J014-0179 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J014-0179?
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What is the minimum amount of J014-0179 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J014-0179
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J014-0179
  • 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 J014-0179 available by request