C090-0407 Screening compound: 3-({3-[4-(2-furylcarbonyl)piperazino]-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl}amino)benzoic acid

C090-0407 Screening compound: 3-({3-[4-(2-furylcarbonyl)piperazino]-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl}amino)benzoic acid
C090-0407 Screening compound: 3-({3-[4-(2-furylcarbonyl)piperazino]-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl}amino)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0407
3-({3-[4-(2-furylcarbonyl)piperazino]-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl}amino)benzoic acid

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

C090-0407

Molecular Formula

C30H22N4O6 (C30 H22 N4 O6)

Compound Name

3-({3-[4-(2-furylcarbonyl)piperazino]-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl}amino)benzoic acid

IUPAC name

3-({12-[4-(furan-2-carbonyl)piperazin-1-yl]-8-oxo-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)2(7)3591113-heptaen-10-yl}amino)benzoic acid

SMILES

OC(c1cccc(Nc(cc(c2noc(-c3c4cccc3)c22)N(CC3)CCN3C(c3ccco3)=O)c2C4=O)c1)=O

InChI

InChI=1S/C30H22N4O6/c35-27-19-7-1-2-8-20(19)28-25-24(27)21(31-18-6-3-5-17(15-18)30(37)38)16-22(26(25)32-40-28)33-10-12-34(13-11-33)29(36)23-9-4-14-39-23/h1-9,14-16,31H,10-13H2,(H,37,38)

InChI Key

UOKHBLOAGSNBST-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14718815

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

534.53

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

6.00

Number of Nitrogen and Oxygen Atoms

10

Partition Coefficient, logP

6.036

Distribution Coefficient, logD

2.741

Water Solubility, LogSw

-5.98

Polar Surface Area

99.990

Acid Dissociation Constant (pKa)

4.11

Base Dissociation Constant (pKb)

-2.84

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

13.30

C090-0407 in Drug Discovery

Included in Screening Libraries

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

MCL1 Targeted Library (12200 compounds)

Included in 1.7M Stock Database

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

References: we are preparing a list of scientific research reports with C090-0407 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0407?
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What is the minimum amount of C090-0407 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0407
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0407
  • 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 C090-0407 available by request