V021-1816 Screening compound: 4-{6-[2-(3-chlorophenoxy)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl}-N-[(pyridin-2-yl)methyl]butanamide

V021-1816 Screening compound: 4-{6-[2-(3-chlorophenoxy)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl}-N-[(pyridin-2-yl)methyl]butanamide
V021-1816 Screening compound: 4-{6-[2-(3-chlorophenoxy)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl}-N-[(pyridin-2-yl)methyl]butanamide alternative view

Chemical Structure Depiction of ChemDiv screening compound V021-1816
4-{6-[2-(3-chlorophenoxy)acetyl]-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl}-N-[(pyridin-2-yl)methyl]butanamide

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

V021-1816

Molecular Formula

C26H24ClN3O5 (C26 H24 ClN3 O5)

Compound Name

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

IUPAC name

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

SMILES

O=C(COc1cccc(Cl)c1)c(cc1)cc(N2CCCC(NCc3ncccc3)=O)c1OCC2=O

InChI

InChI=1S/C26H24ClN3O5/c27-19-5-3-7-21(14-19)34-16-23(31)18-9-10-24-22(13-18)30(26(33)17-35-24)12-4-8-25(32)29-15-20-6-1-2-11-28-20/h1-3,5-7,9-11,13-14H,4,8,12,15-17H2,(H,29,32)

InChI Key

OMLJPFBUVCOGAF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD19891260

Chemical and Physical Properties

Saltdata

not_available

Molecular Weight

493.95

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

11.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

2.561

Distribution Coefficient, logD

2.561

Water Solubility, LogSw

-3.32

Polar Surface Area

78.536

Acid Dissociation Constant (pKa)

12.81

Base Dissociation Constant (pKb)

4.04

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.10

V021-1816 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 V021-1816 chemical compound. It will be published here after verification.

Frequently Asked Questions

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What is the minimum amount of V021-1816 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for V021-1816
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for V021-1816
  • 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 V021-1816 available by request