C090-0194 Screening compound: ethyl 3-({6-oxo-3-[4-(2-pyridyl)piperazino]-6H-anthra[1,9-cd]isoxazol-5-yl}amino)benzoate

C090-0194 Screening compound: ethyl 3-({6-oxo-3-[4-(2-pyridyl)piperazino]-6H-anthra[1,9-cd]isoxazol-5-yl}amino)benzoate
C090-0194 Screening compound: ethyl 3-({6-oxo-3-[4-(2-pyridyl)piperazino]-6H-anthra[1,9-cd]isoxazol-5-yl}amino)benzoate alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0194
ethyl 3-({6-oxo-3-[4-(2-pyridyl)piperazino]-6H-anthra[1,9-cd]isoxazol-5-yl}amino)benzoate

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

C090-0194

Molecular Formula

C32H27N5O4 (C32 H27 N5 O4)

Compound Name

ethyl 3-({6-oxo-3-[4-(2-pyridyl)piperazino]-6H-anthra[1,9-cd]isoxazol-5-yl}amino)benzoate

IUPAC name

ethyl 3-({8-oxo-12-[4-(pyridin-2-yl)piperazin-1-yl]-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)24691113-heptaen-10-yl}amino)benzoate

SMILES

CCOC(c1cccc(Nc(cc(c2noc(-c3c4cccc3)c22)N(CC3)CCN3c3ncccc3)c2C4=O)c1)=O

InChI

InChI=1S/C32H27N5O4/c1-2-40-32(39)20-8-7-9-21(18-20)34-24-19-25(36-14-16-37(17-15-36)26-12-5-6-13-33-26)29-28-27(24)30(38)22-10-3-4-11-23(22)31(28)41-35-29/h3-13,18-19,34H,2,14-17H2,1H3

InChI Key

SVONLTSFVYIDAM-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14718658

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

545.6

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

7.788

Distribution Coefficient, logD

7.783

Water Solubility, LogSw

-6.01

Polar Surface Area

79.072

Acid Dissociation Constant (pKa)

18.52

Base Dissociation Constant (pKb)

5.52

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.80

C090-0194 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Akt-Targeted Library (14764 compounds)

Epigenetics Focused Set (26518 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with C090-0194 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0194?
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What is the minimum amount of C090-0194 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0194
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0194
  • 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 C090-0194 available by request