C090-0541 Screening compound: 3-{[3-(3-methylpiperidino)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl]amino}propanoic acid

C090-0541 Screening compound: 3-{[3-(3-methylpiperidino)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl]amino}propanoic acid
C090-0541 Screening compound: 3-{[3-(3-methylpiperidino)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl]amino}propanoic acid alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0541
3-{[3-(3-methylpiperidino)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl]amino}propanoic 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

C090-0541

Molecular Formula

C23H23N3O4 (C23 H23 N3 O4)

Compound Name

3-{[3-(3-methylpiperidino)-6-oxo-6H-anthra[1,9-cd]isoxazol-5-yl]amino}propanoic acid

IUPAC name

3-{[12-(3-methylpiperidin-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}propanoic acid

SMILES

CC(CCC1)CN1c(c1noc(-c2c3cccc2)c11)cc(NCCC(O)=O)c1C3=O

InChI

InChI=1S/C23H23N3O4/c1-13-5-4-10-26(12-13)17-11-16(24-9-8-18(27)28)19-20-21(17)25-30-23(20)15-7-3-2-6-14(15)22(19)29/h2-3,6-7,11,13,24H,4-5,8-10,12H2,1H3,(H,27,28)/t13-/m0/s1

InChI Key

RBQPWCHLDJQFFJ-ZDUSSCGKSA-N

MDL Number (MFCD)

MFCD14718879

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

405.45

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

3.846

Distribution Coefficient, logD

1.176

Water Solubility, LogSw

-4.25

Polar Surface Area

76.299

Acid Dissociation Constant (pKa)

4.73

Base Dissociation Constant (pKb)

1.70

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

34.80

C090-0541 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 C090-0541 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0541?
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What is the minimum amount of C090-0541 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0541
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0541
  • 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 C090-0541 available by request