J014-0093 Screening compound: N-[4-(cyanomethyl)phenyl]-4-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

J014-0093 Screening compound: N-[4-(cyanomethyl)phenyl]-4-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide
J014-0093 Screening compound: N-[4-(cyanomethyl)phenyl]-4-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide alternative view

Chemical Structure Depiction of ChemDiv screening compound J014-0093
N-[4-(cyanomethyl)phenyl]-4-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazine-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

J014-0093

Molecular Formula

C18H17N3O4S (C18 H17 N3 O4 S)

Compound Name

N-[4-(cyanomethyl)phenyl]-4-methanesulfonyl-3,4-dihydro-2H-1,4-benzoxazine-2-carboxamide

IUPAC name

N-[4-(cyanomethyl)phenyl]-4-methanesulfonyl-34-dihydro-2H-14-benzoxazine-2-carboxamide

SMILES

CS(N(C1)c(cccc2)c2OC1C(Nc1ccc(CC#N)cc1)=O)(=O)=O

InChI

InChI=1S/C18H17N3O4S/c1-26(23,24)21-12-17(25-16-5-3-2-4-15(16)21)18(22)20-14-8-6-13(7-9-14)10-11-19/h2-9,17H,10,12H2,1H3,(H,20,22)/t17-/m1/s1

InChI Key

OYVWBSMOULCERA-QGZVFWFLSA-N

MDL Number (MFCD)

MFCD27217288

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

371.42

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

1.427

Distribution Coefficient, logD

1.427

Water Solubility, LogSw

-2.29

Polar Surface Area

78.738

Acid Dissociation Constant (pKa)

11.76

Base Dissociation Constant (pKb)

-0.16

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

22.20

J014-0093 in Drug Discovery

Included in Screening Libraries

Arginase Targeted Library (2009 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Musculoskeletal
  • Male
  • Cardiovascular
Targets:
  • Others

References: we are preparing a list of scientific research reports with J014-0093 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound J014-0093?
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What is the minimum amount of J014-0093 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for J014-0093
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for J014-0093
  • 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 J014-0093 available by request