C090-0219 Screening compound: 3-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-5-(3-fluoroanilino)-6H-anthra[1,9-cd]isoxazol-6-one

C090-0219 Screening compound: 3-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-5-(3-fluoroanilino)-6H-anthra[1,9-cd]isoxazol-6-one
C090-0219 Screening compound: 3-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-5-(3-fluoroanilino)-6H-anthra[1,9-cd]isoxazol-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0219
3-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-5-(3-fluoroanilino)-6H-anthra[1,9-cd]isoxazol-6-one

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

C090-0219

Molecular Formula

C27H22FN3O4 (C27 H22 FN3 O4)

Compound Name

3-(1,4-dioxa-8-azaspiro[4.5]dec-8-yl)-5-(3-fluoroanilino)-6H-anthra[1,9-cd]isoxazol-6-one

IUPAC name

12-{14-dioxa-8-azaspiro[4.5]decan-8-yl}-10-[(3-fluorophenyl)amino]-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)24691113-heptaen-8-one

SMILES

O=C(c(cccc1)c1-c1c2c(c(N(CC3)CCC33OCCO3)c3)no1)c2c3Nc1cccc(F)c1

InChI

InChI=1S/C27H22FN3O4/c28-16-4-3-5-17(14-16)29-20-15-21(31-10-8-27(9-11-31)33-12-13-34-27)24-23-22(20)25(32)18-6-1-2-7-19(18)26(23)35-30-24/h1-7,14-15,29H,8-13H2

InChI Key

YXNFJKMXAOLEOD-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14718674

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

471.49

Hydrogen Bond Acceptors Count

6.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.919

Distribution Coefficient, logD

5.919

Water Solubility, LogSw

-6.16

Polar Surface Area

60.984

Acid Dissociation Constant (pKa)

17.22

Base Dissociation Constant (pKb)

-0.36

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

C090-0219 in Drug Discovery

Included in Screening Libraries

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

Nucleic Acid Ligands (8311 compounds)

New Agro Library (44492 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Nervous system
  • Hemic and lymphatic
  • Immune system
Agro:
  • Agro

References: we are preparing a list of scientific research reports with C090-0219 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0219?
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What is the minimum amount of C090-0219 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0219
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0219
  • 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 C090-0219 available by request