C090-0377 Screening compound: 3-[4-(5-chloro-2-methoxybenzyl)piperazino]-5-(4-ethoxyanilino)-6H-anthra[1,9-cd]isoxazol-6-one

C090-0377 Screening compound: 3-[4-(5-chloro-2-methoxybenzyl)piperazino]-5-(4-ethoxyanilino)-6H-anthra[1,9-cd]isoxazol-6-one
C090-0377 Screening compound: 3-[4-(5-chloro-2-methoxybenzyl)piperazino]-5-(4-ethoxyanilino)-6H-anthra[1,9-cd]isoxazol-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0377
3-[4-(5-chloro-2-methoxybenzyl)piperazino]-5-(4-ethoxyanilino)-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

C090-0377

Molecular Formula

C34H31ClN4O4 (C34 H31 ClN4 O4)

Compound Name

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

IUPAC name

12-{4-[(5-chloro-2-methoxyphenyl)methyl]piperazin-1-yl}-10-[(4-ethoxyphenyl)amino]-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)N2CCN(Cc(cc(cc4)Cl)c4OC)CC2)c1C3=O

InChI

InChI=1S/C34H31ClN4O4/c1-3-42-24-11-9-23(10-12-24)36-27-19-28(32-31-30(27)33(40)25-6-4-5-7-26(25)34(31)43-37-32)39-16-14-38(15-17-39)20-21-18-22(35)8-13-29(21)41-2/h4-13,18-19,36H,3,14-17,20H2,1-2H3

InChI Key

NYUXXUFKUALICL-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14718793

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

595.1

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

8.060

Distribution Coefficient, logD

8.037

Water Solubility, LogSw

-6.63

Polar Surface Area

64.841

Acid Dissociation Constant (pKa)

18.77

Base Dissociation Constant (pKb)

6.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

23.50

C090-0377 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 C090-0377 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0377?
Check Price and Availability of C090-0377, 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 C090-0377 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0377
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0377
  • 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 C090-0377 available by request