4334-0158 Screening compound: 2-methyl-3-nitro-N-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]benzamide

4334-0158 Screening compound: 2-methyl-3-nitro-N-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]benzamide
4334-0158 Screening compound: 2-methyl-3-nitro-N-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]benzamide alternative view

Chemical Structure Depiction of ChemDiv screening compound 4334-0158
2-methyl-3-nitro-N-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]benzamide

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

4334-0158

Molecular Formula

C22H15N3O5 (C22 H15 N3 O5)

Compound Name

2-methyl-3-nitro-N-[4-(4-oxo-4H-3,1-benzoxazin-2-yl)phenyl]benzamide

IUPAC name

2-methyl-3-nitro-N-[4-(4-oxo-4H-31-benzoxazin-2-yl)phenyl]benzamide

SMILES

Cc(c(C(Nc(cc1)ccc1C(O1)=Nc(cccc2)c2C1=O)=O)ccc1)c1[N+]([O-])=O

InChI

InChI=1S/C22H15N3O5/c1-13-16(6-4-8-19(13)25(28)29)20(26)23-15-11-9-14(10-12-15)21-24-18-7-3-2-5-17(18)22(27)30-21/h2-12H,1H3,(H,23,26)

InChI Key

FRGUWNSDNBOUOA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02031587

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

401.38

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

3.758

Distribution Coefficient, logD

3.743

Water Solubility, LogSw

-4.20

Polar Surface Area

86.357

Acid Dissociation Constant (pKa)

8.86

Base Dissociation Constant (pKb)

0.66

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

4.50

4334-0158 in Drug Discovery

Included in Screening Libraries

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

STING Agonist Library (5895 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Immune system
Targets:
  • Others

References: we are preparing a list of scientific research reports with 4334-0158 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 4334-0158?
Check Price and Availability of 4334-0158, 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 4334-0158 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 4334-0158
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 4334-0158
  • 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 4334-0158 available by request