3490-5544 Screening compound: 4-[3-(1,3-benzodioxol-5-yl)-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl]-2-methoxyphenyl acetate

3490-5544 Screening compound: 4-[3-(1,3-benzodioxol-5-yl)-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl]-2-methoxyphenyl acetate
3490-5544 Screening compound: 4-[3-(1,3-benzodioxol-5-yl)-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl]-2-methoxyphenyl acetate alternative view

Chemical Structure Depiction of ChemDiv screening compound 3490-5544
4-[3-(1,3-benzodioxol-5-yl)-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl]-2-methoxyphenyl acetate

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

3490-5544

Molecular Formula

C29H26N2O6 (C29 H26 N2 O6)

Compound Name

4-[3-(1,3-benzodioxol-5-yl)-1-oxo-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-11-yl]-2-methoxyphenyl acetate

IUPAC name

4-[14-(2H-13-benzodioxol-5-yl)-12-oxo-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-10-yl]-2-methoxyphenyl acetate

SMILES

CC(Oc(ccc(C1Nc(cccc2)c2NC(CC(C2)c(cc3)cc4c3OCO4)=C1C2=O)c1)c1OC)=O

InChI

InChI=1S/C29H26N2O6/c1-16(32)37-25-10-8-18(14-26(25)34-2)29-28-22(30-20-5-3-4-6-21(20)31-29)11-19(12-23(28)33)17-7-9-24-27(13-17)36-15-35-24/h3-10,13-14,19,29-31H,11-12,15H2,1-2H3

InChI Key

AVZRCILQGOVJDE-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD02104308

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

498.54

Hydrogen Bond Acceptors Count

8.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.746

Distribution Coefficient, logD

4.730

Water Solubility, LogSw

-4.65

Polar Surface Area

82.060

Acid Dissociation Constant (pKa)

8.82

Base Dissociation Constant (pKb)

2.48

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

24.10

3490-5544 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 3490-5544 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 3490-5544?
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What is the minimum amount of 3490-5544 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 3490-5544
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 3490-5544
  • 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 3490-5544 available by request