C090-0013 Screening compound: ethyl 1-[5-(3-methoxyanilino)-6-oxo-6H-anthra[1,9-cd]isoxazol-3-yl]-4-piperidinecarboxylate

C090-0013 Screening compound: ethyl 1-[5-(3-methoxyanilino)-6-oxo-6H-anthra[1,9-cd]isoxazol-3-yl]-4-piperidinecarboxylate
C090-0013 Screening compound: ethyl 1-[5-(3-methoxyanilino)-6-oxo-6H-anthra[1,9-cd]isoxazol-3-yl]-4-piperidinecarboxylate alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0013
ethyl 1-[5-(3-methoxyanilino)-6-oxo-6H-anthra[1,9-cd]isoxazol-3-yl]-4-piperidinecarboxylate

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

C090-0013

Molecular Formula

C29H27N3O5 (C29 H27 N3 O5)

Compound Name

ethyl 1-[5-(3-methoxyanilino)-6-oxo-6H-anthra[1,9-cd]isoxazol-3-yl]-4-piperidinecarboxylate

IUPAC name

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

SMILES

CCOC(C(CC1)CCN1c(c1noc(-c2c3cccc2)c11)cc(Nc2cc(OC)ccc2)c1C3=O)=O

InChI

InChI=1S/C29H27N3O5/c1-3-36-29(34)17-11-13-32(14-12-17)23-16-22(30-18-7-6-8-19(15-18)35-2)24-25-26(23)31-37-28(25)21-10-5-4-9-20(21)27(24)33/h4-10,15-17,30H,3,11-14H2,1-2H3

InChI Key

XKLYRWHYBCDBED-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14718541

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

497.55

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

6.683

Distribution Coefficient, logD

6.683

Water Solubility, LogSw

-6.01

Polar Surface Area

74.844

Acid Dissociation Constant (pKa)

18.12

Base Dissociation Constant (pKb)

-0.45

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.60

C090-0013 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 C090-0013 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0013?
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What is the minimum amount of C090-0013 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0013
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0013
  • 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 C090-0013 available by request