C090-0167 Screening compound: 5-[4-(dimethylamino)anilino]-3-(4-methylpiperazino)-6H-anthra[1,9-cd]isoxazol-6-one

C090-0167 Screening compound: 5-[4-(dimethylamino)anilino]-3-(4-methylpiperazino)-6H-anthra[1,9-cd]isoxazol-6-one
C090-0167 Screening compound: 5-[4-(dimethylamino)anilino]-3-(4-methylpiperazino)-6H-anthra[1,9-cd]isoxazol-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0167
5-[4-(dimethylamino)anilino]-3-(4-methylpiperazino)-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

C090-0167

Molecular Formula

C27H27N5O2 (C27 H27 N5 O2)

Compound Name

5-[4-(dimethylamino)anilino]-3-(4-methylpiperazino)-6H-anthra[1,9-cd]isoxazol-6-one

IUPAC name

10-{[4-(dimethylamino)phenyl]amino}-12-(4-methylpiperazin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)24691113-heptaen-8-one

SMILES

CN(C)c(cc1)ccc1Nc(cc(c1noc(-c2c3cccc2)c11)N2CCN(C)CC2)c1C3=O

InChI

InChI=1S/C27H27N5O2/c1-30(2)18-10-8-17(9-11-18)28-21-16-22(32-14-12-31(3)13-15-32)25-24-23(21)26(33)19-6-4-5-7-20(19)27(24)34-29-25/h4-11,16,28H,12-15H2,1-3H3

InChI Key

GTRYNEORHIVIJE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD05026706

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

453.54

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

7

Partition Coefficient, logP

5.612

Distribution Coefficient, logD

5.281

Water Solubility, LogSw

-5.76

Polar Surface Area

52.828

Acid Dissociation Constant (pKa)

18.92

Base Dissociation Constant (pKb)

7.46

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

25.90

C090-0167 in Drug Discovery

Included in Screening Libraries

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

Nucleic Acid Ligands (8311 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Infections
  • Cancer
  • Musculoskeletal
  • Nervous system
  • Hemic and lymphatic
  • Immune system

References: we are preparing a list of scientific research reports with C090-0167 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0167?
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What is the minimum amount of C090-0167 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0167
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0167
  • 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 C090-0167 available by request