C090-0465 Screening compound: 4-({3-[4-(5-chloro-2-methoxybenzyl)piperazino]-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl}amino)benzoic acid

C090-0465 Screening compound: 4-({3-[4-(5-chloro-2-methoxybenzyl)piperazino]-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl}amino)benzoic acid
C090-0465 Screening compound: 4-({3-[4-(5-chloro-2-methoxybenzyl)piperazino]-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl}amino)benzoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0465
4-({3-[4-(5-chloro-2-methoxybenzyl)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

C090-0465

Molecular Formula

C33H27ClN4O5 (C33 H27 ClN4 O5)

Compound Name

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

IUPAC name

4-[(12-{4-[(5-chloro-2-methoxyphenyl)methyl]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

COc(cc1)c(CN(CC2)CCN2c(c2noc(-c3c4cccc3)c22)cc(Nc(cc3)ccc3C(O)=O)c2C4=O)cc1Cl

InChI

InChI=1S/C33H27ClN4O5/c1-42-27-11-8-21(34)16-20(27)18-37-12-14-38(15-13-37)26-17-25(35-22-9-6-19(7-10-22)33(40)41)28-29-30(26)36-43-32(29)24-5-3-2-4-23(24)31(28)39/h2-11,16-17,35H,12-15,18H2,1H3,(H,40,41)

InChI Key

PSCOBZNLAHXYKZ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14718853

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

595.05

Hydrogen Bond Acceptors Count

9.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

9

Partition Coefficient, logP

7.539

Distribution Coefficient, logD

5.144

Water Solubility, LogSw

-6.09

Polar Surface Area

86.126

Acid Dissociation Constant (pKa)

5.01

Base Dissociation Constant (pKb)

6.13

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

18.20

C090-0465 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 C090-0465 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0465?
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What is the minimum amount of C090-0465 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0465
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0465
  • 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 C090-0465 available by request