C090-0281 Screening compound: 5-(4-ethoxyanilino)-3-[4-(2-furylcarbonyl)piperazino]-6H-anthra[1,9-cd]isoxazol-6-one

C090-0281 Screening compound: 5-(4-ethoxyanilino)-3-[4-(2-furylcarbonyl)piperazino]-6H-anthra[1,9-cd]isoxazol-6-one
C090-0281 Screening compound: 5-(4-ethoxyanilino)-3-[4-(2-furylcarbonyl)piperazino]-6H-anthra[1,9-cd]isoxazol-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0281
5-(4-ethoxyanilino)-3-[4-(2-furylcarbonyl)piperazino]-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

C090-0281

Molecular Formula

C31H26N4O5 (C31 H26 N4 O5)

Compound Name

5-(4-ethoxyanilino)-3-[4-(2-furylcarbonyl)piperazino]-6H-anthra[1,9-cd]isoxazol-6-one

IUPAC name

10-[(4-ethoxyphenyl)amino]-12-[4-(furan-2-carbonyl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)24691113-heptaen-8-one

SMILES

CCOc(cc1)ccc1Nc(cc(c1noc(-c2c3cccc2)c11)N(CC2)CCN2C(c2ccco2)=O)c1C3=O

InChI

InChI=1S/C31H26N4O5/c1-2-38-20-11-9-19(10-12-20)32-23-18-24(34-13-15-35(16-14-34)31(37)25-8-5-17-39-25)28-27-26(23)29(36)21-6-3-4-7-22(21)30(27)40-33-28/h3-12,17-18,32H,2,13-16H2,1H3

InChI Key

LAZWUDNPAGOANQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14718721

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

534.57

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

6.281

Distribution Coefficient, logD

6.281

Water Solubility, LogSw

-5.86

Polar Surface Area

78.705

Acid Dissociation Constant (pKa)

18.77

Base Dissociation Constant (pKb)

-1.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

19.40

C090-0281 in Drug Discovery

Included in Screening Libraries

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

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C090-0281 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0281?
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What is the minimum amount of C090-0281 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0281
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0281
  • 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 C090-0281 available by request