C090-0083 Screening compound: 5-[4-(dimethylamino)anilino]-3-(2-methylpiperidino)-6H-anthra[1,9-cd]isoxazol-6-one

C090-0083 Screening compound: 5-[4-(dimethylamino)anilino]-3-(2-methylpiperidino)-6H-anthra[1,9-cd]isoxazol-6-one
C090-0083 Screening compound: 5-[4-(dimethylamino)anilino]-3-(2-methylpiperidino)-6H-anthra[1,9-cd]isoxazol-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0083
5-[4-(dimethylamino)anilino]-3-(2-methylpiperidino)-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

C090-0083

Molecular Formula

C28H28N4O2 (C28 H28 N4 O2)

Compound Name

5-[4-(dimethylamino)anilino]-3-(2-methylpiperidino)-6H-anthra[1,9-cd]isoxazol-6-one

IUPAC name

10-{[4-(dimethylamino)phenyl]amino}-12-(2-methylpiperidin-1-yl)-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)24691113-heptaen-8-one

SMILES

CC(CCCC1)N1c(c1noc(-c2c3cccc2)c11)cc(Nc(cc2)ccc2N(C)C)c1C3=O

InChI

InChI=1S/C28H28N4O2/c1-17-8-6-7-15-32(17)23-16-22(29-18-11-13-19(14-12-18)31(2)3)24-25-26(23)30-34-28(25)21-10-5-4-9-20(21)27(24)33/h4-5,9-14,16-17,29H,6-8,15H2,1-3H3/t17-/m0/s1

InChI Key

SISOACSTDKPHMR-KRWDZBQOSA-N

MDL Number (MFCD)

MFCD14718589

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

452.56

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

4.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

6.799

Distribution Coefficient, logD

6.788

Water Solubility, LogSw

-5.93

Polar Surface Area

48.637

Acid Dissociation Constant (pKa)

18.92

Base Dissociation Constant (pKb)

9.42

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

C090-0083 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 C090-0083 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0083?
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What is the minimum amount of C090-0083 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0083
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0083
  • 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 C090-0083 available by request