C090-0544 Screening compound: 3-({3-[4-(ethoxycarbonyl)piperidino]-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl}amino)propanoic acid

C090-0544 Screening compound: 3-({3-[4-(ethoxycarbonyl)piperidino]-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl}amino)propanoic acid
C090-0544 Screening compound: 3-({3-[4-(ethoxycarbonyl)piperidino]-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl}amino)propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0544
3-({3-[4-(ethoxycarbonyl)piperidino]-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl}amino)propanoic acid

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

C090-0544

Molecular Formula

C25H25N3O6 (C25 H25 N3 O6)

Compound Name

3-({3-[4-(ethoxycarbonyl)piperidino]-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl}amino)propanoic acid

IUPAC name

3-({12-[4-(ethoxycarbonyl)piperidin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)2(7)3591113-heptaen-10-yl}amino)propanoic acid

SMILES

CCOC(C(CC1)CCN1c(c1noc(-c2c3cccc2)c11)cc(NCCC(O)=O)c1C3=O)=O

InChI

InChI=1S/C25H25N3O6/c1-2-33-25(32)14-8-11-28(12-9-14)18-13-17(26-10-7-19(29)30)20-21-22(18)27-34-24(21)16-6-4-3-5-15(16)23(20)31/h3-6,13-14,26H,2,7-12H2,1H3,(H,29,30)

InChI Key

CPSWKELDHAXVMV-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14718881

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

463.49

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

3.639

Distribution Coefficient, logD

0.969

Water Solubility, LogSw

-4.26

Polar Surface Area

97.120

Acid Dissociation Constant (pKa)

4.73

Base Dissociation Constant (pKb)

1.47

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

36.00

C090-0544 in Drug Discovery

Included in Screening Libraries

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

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 C090-0544 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0544?
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What is the minimum amount of C090-0544 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0544
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0544
  • 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 C090-0544 available by request