C090-0096 Screening compound: methyl 4-{[3-(3-methylpiperidino)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl]amino}benzoate

C090-0096 Screening compound: methyl 4-{[3-(3-methylpiperidino)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl]amino}benzoate
C090-0096 Screening compound: methyl 4-{[3-(3-methylpiperidino)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl]amino}benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0096
methyl 4-{[3-(3-methylpiperidino)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl]amino}benzoate

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

C090-0096

Molecular Formula

C28H25N3O4 (C28 H25 N3 O4)

Compound Name

methyl 4-{[3-(3-methylpiperidino)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl]amino}benzoate

IUPAC name

methyl 4-{[12-(3-methylpiperidin-1-yl)-8-oxo-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)24691113-heptaen-10-yl]amino}benzoate

SMILES

CC(CCC1)CN1c(c1noc(-c2c3cccc2)c11)cc(Nc(cc2)ccc2C(OC)=O)c1C3=O

InChI

InChI=1S/C28H25N3O4/c1-16-6-5-13-31(15-16)22-14-21(29-18-11-9-17(10-12-18)28(33)34-2)23-24-25(22)30-35-27(24)20-8-4-3-7-19(20)26(23)32/h3-4,7-12,14,16,29H,5-6,13,15H2,1-2H3/t16-/m0/s1

InChI Key

LZZNPVCNSLDVDP-INIZCTEOSA-N

MDL Number (MFCD)

MFCD14718600

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

467.52

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

6.914

Distribution Coefficient, logD

6.914

Water Solubility, LogSw

-5.96

Polar Surface Area

67.654

Acid Dissociation Constant (pKa)

17.41

Base Dissociation Constant (pKb)

-0.22

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

25.00

C090-0096 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 C090-0096 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0096?
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What is the minimum amount of C090-0096 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0096
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0096
  • 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 C090-0096 available by request