5991-0603 Screening compound: 11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

5991-0603 Screening compound: 11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
5991-0603 Screening compound: 11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one alternative view

Chemical Structure Depiction of ChemDiv screening compound 5991-0603
11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-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

5991-0603

Molecular Formula

C28H27BrN2O4 (C28 H27 BrN2 O4)

Compound Name

11-(3-bromo-5-ethoxy-4-hydroxyphenyl)-3-(3-methoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-(3-bromo-5-ethoxy-4-hydroxyphenyl)-14-(3-methoxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

CCOc1cc(C2Nc(cccc3)c3NC(CC(C3)c4cc(OC)ccc4)=C2C3=O)cc(Br)c1O

InChI

InChI=1S/C28H27BrN2O4/c1-3-35-25-15-18(12-20(29)28(25)33)27-26-23(30-21-9-4-5-10-22(21)31-27)13-17(14-24(26)32)16-7-6-8-19(11-16)34-2/h4-12,15,17,27,30-31,33H,3,13-14H2,1-2H3

InChI Key

FZTRBCOBZGCJTQ-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03489206

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

535.44

Hydrogen Bond Acceptors Count

5.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

6

Partition Coefficient, logP

5.877

Distribution Coefficient, logD

5.855

Water Solubility, LogSw

-5.34

Polar Surface Area

66.710

Acid Dissociation Constant (pKa)

8.68

Base Dissociation Constant (pKb)

2.48

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

25.00

5991-0603 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Antiparasite Library (23996 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Infections
  • Immune system
  • animal
Targets:
  • Kinases
Agro:
  • Agro

References: we are preparing a list of scientific research reports with 5991-0603 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0603?
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What is the minimum amount of 5991-0603 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0603
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0603
  • 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 5991-0603 available by request