C090-0198 Screening compound: 3-[4-(2-pyridyl)piperazino]-5-(3,4,5-trimethoxyanilino)-6H-anthra[1,9-cd]isoxazol-6-one

C090-0198 Screening compound: 3-[4-(2-pyridyl)piperazino]-5-(3,4,5-trimethoxyanilino)-6H-anthra[1,9-cd]isoxazol-6-one
C090-0198 Screening compound: 3-[4-(2-pyridyl)piperazino]-5-(3,4,5-trimethoxyanilino)-6H-anthra[1,9-cd]isoxazol-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0198
3-[4-(2-pyridyl)piperazino]-5-(3,4,5-trimethoxyanilino)-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

C090-0198

Molecular Formula

C32H29N5O5 (C32 H29 N5 O5)

Compound Name

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

IUPAC name

12-[4-(pyridin-2-yl)piperazin-1-yl]-10-[(345-trimethoxyphenyl)amino]-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)24691113-heptaen-8-one

SMILES

COc1cc(Nc(cc(c2noc(-c3c4cccc3)c22)N(CC3)CCN3c3ncccc3)c2C4=O)cc(OC)c1OC

InChI

InChI=1S/C32H29N5O5/c1-39-24-16-19(17-25(40-2)32(24)41-3)34-22-18-23(36-12-14-37(15-13-36)26-10-6-7-11-33-26)29-28-27(22)30(38)20-8-4-5-9-21(20)31(28)42-35-29/h4-11,16-18,34H,12-15H2,1-3H3

InChI Key

BIVGAQIOSAGXSA-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14718662

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

563.61

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

6.387

Distribution Coefficient, logD

6.381

Water Solubility, LogSw

-5.84

Polar Surface Area

81.296

Acid Dissociation Constant (pKa)

16.81

Base Dissociation Constant (pKb)

5.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

21.90

C090-0198 in Drug Discovery

Included in Screening Libraries

Antimitotic Tubulin Library (17355 compounds)

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

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
  • Male
  • Female
  • Hemic and lymphatic
  • Skin

References: we are preparing a list of scientific research reports with C090-0198 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0198?
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What is the minimum amount of C090-0198 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0198
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0198
  • 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 C090-0198 available by request