J014-0180 Screening compound: methyl 4-chloro-3-(4-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazine-2-amido)benzoate

J014-0180 Screening compound: methyl 4-chloro-3-(4-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazine-2-amido)benzoate
J014-0180 Screening compound: methyl 4-chloro-3-(4-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazine-2-amido)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound J014-0180
methyl 4-chloro-3-(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

J014-0180

Molecular Formula

C18H17ClN2O6S (C18 H17 ClN2 O6 S)

Compound Name

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

IUPAC name

methyl 4-chloro-3-(4-methanesulfonyl-34-dihydro-2H-14-benzoxazine-2-amido)benzoate

SMILES

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

InChI

InChI=1S/C18H17ClN2O6S/c1-26-18(23)11-7-8-12(19)13(9-11)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

LLHRFHLTMMDBOL-INIZCTEOSA-N

MDL Number (MFCD)

MFCD13893445

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

2.746

Distribution Coefficient, logD

2.742

Water Solubility, LogSw

-3.61

Polar Surface Area

81.723

Acid Dissociation Constant (pKa)

9.42

Base Dissociation Constant (pKb)

-4.06

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

J014-0180 in Drug Discovery

Included in Screening Libraries

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

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 J014-0180 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J014-0180?
Check Price and Availability of J014-0180, 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 J014-0180 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J014-0180
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J014-0180
  • 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 J014-0180 available by request