F538-0554 Screening compound: 3-(butan-2-yl)-1-(3-{5-[(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)urea

F538-0554 Screening compound: 3-(butan-2-yl)-1-(3-{5-[(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)urea
F538-0554 Screening compound: 3-(butan-2-yl)-1-(3-{5-[(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)urea alternative view

Chemical Structure Depiction of ChemDiv screening compound F538-0554
3-(butan-2-yl)-1-(3-{5-[(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)urea

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

F538-0554

Molecular Formula

C22H22ClN5O4 (C22 H22 ClN5 O4)

Compound Name

3-(butan-2-yl)-1-(3-{5-[(6-chloro-3-oxo-3,4-dihydro-2H-1,4-benzoxazin-4-yl)methyl]-1,2,4-oxadiazol-3-yl}phenyl)urea

IUPAC name

3-(butan-2-yl)-1-(3-{5-[(6-chloro-3-oxo-34-dihydro-2H-14-benzoxazin-4-yl)methyl]-124-oxadiazol-3-yl}phenyl)urea

SMILES

CCC(C)NC(Nc1cccc(-c2noc(CN3c(cc(cc4)Cl)c4OCC3=O)n2)c1)=O

InChI

InChI=1S/C22H22ClN5O4/c1-3-13(2)24-22(30)25-16-6-4-5-14(9-16)21-26-19(32-27-21)11-28-17-10-15(23)7-8-18(17)31-12-20(28)29/h4-10,13H,3,11-12H2,1-2H3,(H2,24,25,30)/t13-/m0/s1

InChI Key

FXIZJAIRVNFFCN-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD27173914

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

455.9

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

4.255

Distribution Coefficient, logD

4.255

Water Solubility, LogSw

-4.56

Polar Surface Area

88.749

Acid Dissociation Constant (pKa)

14.51

Base Dissociation Constant (pKb)

2.94

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.30

F538-0554 in Drug Discovery

Included in Screening Libraries

3D-Pharmacophore Based Diversity Library (49813 compounds)

Antifungal Library (16415 compounds)

Histone Deacetylases (HDAC) Targeted Library (9760 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Immune system
  • animal
  • Cancer
  • Nervous system
  • Hemic and lymphatic
  • Endocrine
  • Immune system
Agro:
  • Agro
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with F538-0554 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound F538-0554?
Check Price and Availability of F538-0554, 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 F538-0554 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for F538-0554
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for F538-0554
  • 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 F538-0554 available by request