C090-0368 Screening compound: 5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[4-(2,3,4-trimethoxybenzyl)piperazino]-6H-anthra[1,9-cd]isoxazol-6-one

C090-0368 Screening compound: 5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[4-(2,3,4-trimethoxybenzyl)piperazino]-6H-anthra[1,9-cd]isoxazol-6-one
C090-0368 Screening compound: 5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[4-(2,3,4-trimethoxybenzyl)piperazino]-6H-anthra[1,9-cd]isoxazol-6-one alternative view

Chemical Structure Depiction of ChemDiv screening compound C090-0368
5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[4-(2,3,4-trimethoxybenzyl)piperazino]-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

C090-0368

Molecular Formula

C36H34N4O7 (C36 H34 N4 O7)

Compound Name

5-(2,3-dihydro-1,4-benzodioxin-6-ylamino)-3-[4-(2,3,4-trimethoxybenzyl)piperazino]-6H-anthra[1,9-cd]isoxazol-6-one

IUPAC name

10-[(23-dihydro-14-benzodioxin-6-yl)amino]-12-{4-[(234-trimethoxyphenyl)methyl]piperazin-1-yl}-15-oxa-14-azatetracyclo[7.6.1.0^{27}.0^{1316}]hexadeca-1(16)24691113-heptaen-8-one

SMILES

COc(ccc(CN(CC1)CCN1c(c1noc(-c2c3cccc2)c11)cc(Nc(cc2)cc4c2OCCO4)c1C3=O)c1OC)c1OC

InChI

InChI=1S/C36H34N4O7/c1-42-28-10-8-21(34(43-2)36(28)44-3)20-39-12-14-40(15-13-39)26-19-25(37-22-9-11-27-29(18-22)46-17-16-45-27)30-31-32(26)38-47-35(31)24-7-5-4-6-23(24)33(30)41/h4-11,18-19,37H,12-17,20H2,1-3H3

InChI Key

YVMIOJSBOKGHGO-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD14718785

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

634.69

Hydrogen Bond Acceptors Count

10.00

Hydrogen Bond Donors Count

1.00

Rotatable Bond Count

8.00

Number of Nitrogen and Oxygen Atoms

11

Partition Coefficient, logP

5.940

Distribution Coefficient, logD

5.477

Water Solubility, LogSw

-5.85

Polar Surface Area

88.975

Acid Dissociation Constant (pKa)

17.79

Base Dissociation Constant (pKb)

7.68

Number of Chiral Centers

0.00

Percent sp3 carbon bonding

27.80

C090-0368 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 C090-0368 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound C090-0368?
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What is the minimum amount of C090-0368 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for C090-0368
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for C090-0368
  • 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 C090-0368 available by request