2920-0042 Screening compound: 5-(4-chloroanilino)-3-piperidino-6H-anthra[1,9-cd]isoxazol-6-one

2920-0042 Screening compound: 5-(4-chloroanilino)-3-piperidino-6H-anthra[1,9-cd]isoxazol-6-one
2920-0042 Screening compound: 5-(4-chloroanilino)-3-piperidino-6H-anthra[1,9-cd]isoxazol-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 2920-0042
5-(4-chloroanilino)-3-piperidino-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

2920-0042

Molecular Formula

C25H20ClN3O2 (C25 H20 ClN3 O2)

Compound Name

5-(4-chloroanilino)-3-piperidino-6H-anthra[1,9-cd]isoxazol-6-one

IUPAC name

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

SMILES

O=C(c(cccc1)c1-c1c2c(c(N3CCCCC3)c3)no1)c2c3Nc(cc1)ccc1Cl

InChI

InChI=1S/C25H20ClN3O2/c26-15-8-10-16(11-9-15)27-19-14-20(29-12-4-1-5-13-29)23-22-21(19)24(30)17-6-2-3-7-18(17)25(22)31-28-23/h2-3,6-11,14,27H,1,4-5,12-13H2

InChI Key

VKZOUSGIRHKNEF-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD01950612

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

429.91

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

3.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

7.298

Distribution Coefficient, logD

7.298

Water Solubility, LogSw

-6.66

Polar Surface Area

46.547

Acid Dissociation Constant (pKa)

17.30

Base Dissociation Constant (pKb)

-0.28

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

2920-0042 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 2920-0042 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2920-0042?
Check Price and Availability of 2920-0042, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 2920-0042 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2920-0042
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2920-0042
  • 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 2920-0042 available by request