0310-0457 Screening compound: 3-[4-(tert-butyl)phenoxy]-5-(2,4-dimethylanilino)-6H-anthra[1,9-cd]isoxazol-6-one

0310-0457 Screening compound: 3-[4-(tert-butyl)phenoxy]-5-(2,4-dimethylanilino)-6H-anthra[1,9-cd]isoxazol-6-one
0310-0457 Screening compound: 3-[4-(tert-butyl)phenoxy]-5-(2,4-dimethylanilino)-6H-anthra[1,9-cd]isoxazol-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 0310-0457
3-[4-(tert-butyl)phenoxy]-5-(2,4-dimethylanilino)-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

0310-0457

Molecular Formula

C32H28N2O3 (C32 H28 N2 O3)

Compound Name

3-[4-(tert-butyl)phenoxy]-5-(2,4-dimethylanilino)-6H-anthra[1,9-cd]isoxazol-6-one

IUPAC name

12-(4-tert-butylphenoxy)-10-[(24-dimethylphenyl)amino]-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)2(7)3591113-heptaen-8-one

SMILES

CC(C)(C)c(cc1)ccc1Oc(c1noc(-c2c3cccc2)c11)cc(Nc2c(C)cc(C)cc2)c1C3=O

InChI

InChI=1S/C32H28N2O3/c1-18-10-15-24(19(2)16-18)33-25-17-26(36-21-13-11-20(12-14-21)32(3,4)5)29-28-27(25)30(35)22-8-6-7-9-23(22)31(28)37-34-29/h6-17,33H,1-5H3

InChI Key

WIGYNLLREKDNNH-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01454242

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

488.59

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

9.506

Distribution Coefficient, logD

9.506

Water Solubility, LogSw

-6.03

Polar Surface Area

49.532

Acid Dissociation Constant (pKa)

19.28

Base Dissociation Constant (pKb)

-4.83

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.80

0310-0457 in Drug Discovery

Included in Screening Libraries

Protein Tyrosine Phosphatase Non-receptor Type (PTPN) Targeted Library (32556 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Nervous system
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
  • Endocrine
Targets:
  • Phosphatases

References: we are preparing a list of scientific research reports with 0310-0457 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 0310-0457?
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What is the minimum amount of 0310-0457 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 0310-0457
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 0310-0457
  • 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 0310-0457 available by request