C090-0118 Screening compound: 5-(4-methoxyanilino)-3-(1-pyrrolidinyl)-6H-anthra[1,9-cd]isoxazol-6-one

C090-0118 Screening compound: 5-(4-methoxyanilino)-3-(1-pyrrolidinyl)-6H-anthra[1,9-cd]isoxazol-6-one
C090-0118 Screening compound: 5-(4-methoxyanilino)-3-(1-pyrrolidinyl)-6H-anthra[1,9-cd]isoxazol-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0118
5-(4-methoxyanilino)-3-(1-pyrrolidinyl)-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

C090-0118

Molecular Formula

C25H21N3O3 (C25 H21 N3 O3)

Compound Name

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

IUPAC name

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

SMILES

COc(cc1)ccc1Nc(cc(c1noc(-c2c3cccc2)c11)N2CCCC2)c1C3=O

InChI

InChI=1S/C25H21N3O3/c1-30-16-10-8-15(9-11-16)26-19-14-20(28-12-4-5-13-28)23-22-21(19)24(29)17-6-2-3-7-18(17)25(22)31-27-23/h2-3,6-11,14,26H,4-5,12-13H2,1H3

InChI Key

IGIAZHPTSSFYLC-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02990250

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

411.46

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.331

Distribution Coefficient, logD

6.331

Water Solubility, LogSw

-5.84

Polar Surface Area

54.457

Acid Dissociation Constant (pKa)

18.77

Base Dissociation Constant (pKb)

-1.51

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

20.00

C090-0118 in Drug Discovery

Included in Screening Libraries

ChemoGenomic Annotated Library for Phenotypic Screening (89798 compounds)

Included in 1.7M Stock Database

References: we are preparing a list of scientific research reports with C090-0118 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0118?
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What is the minimum amount of C090-0118 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0118
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0118
  • 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 C090-0118 available by request