V008-9997 Screening compound: 2-{6-[2-(3-chlorophenoxy)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl}-N-[2-(pyridin-2-yl)ethyl]acetamide

V008-9997 Screening compound: 2-{6-[2-(3-chlorophenoxy)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl}-N-[2-(pyridin-2-yl)ethyl]acetamide
V008-9997 Screening compound: 2-{6-[2-(3-chlorophenoxy)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl}-N-[2-(pyridin-2-yl)ethyl]acetamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V008-9997
2-{6-[2-(3-chlorophenoxy)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl}-N-[2-(pyridin-2-yl)ethyl]acetamide

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

V008-9997

Molecular Formula

C25H22ClN3O5 (C25 H22 ClN3 O5)

Compound Name

2-{6-[2-(3-chlorophenoxy)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl}-N-[2-(pyridin-2-yl)ethyl]acetamide

IUPAC name

2-{6-[2-(3-chlorophenoxy)acetyl]-3-oxo-34-dihydro-2H-14-benzoxazin-4-yl}-N-[2-(pyridin-2-yl)ethyl]acetamide

SMILES

O=C(COc1cccc(Cl)c1)c(cc1)cc(N2CC(NCCc3ncccc3)=O)c1OCC2=O

InChI

InChI=1S/C25H22ClN3O5/c26-18-4-3-6-20(13-18)33-15-22(30)17-7-8-23-21(12-17)29(25(32)16-34-23)14-24(31)28-11-9-19-5-1-2-10-27-19/h1-8,10,12-13H,9,11,14-16H2,(H,28,31)

InChI Key

VOIXCZYRQRILRQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19891776

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

479.92

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

10.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.559

Distribution Coefficient, logD

2.554

Water Solubility, LogSw

-3.36

Polar Surface Area

78.399

Acid Dissociation Constant (pKa)

14.51

Base Dissociation Constant (pKb)

5.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

V008-9997 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with V008-9997 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound V008-9997?
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What is the minimum amount of V008-9997 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V008-9997
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V008-9997
  • 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 V008-9997 available by request