5991-0662 Screening compound: 11-(2-bromo-4,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

5991-0662 Screening compound: 11-(2-bromo-4,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
5991-0662 Screening compound: 11-(2-bromo-4,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-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 5991-0662
11-(2-bromo-4,5-dimethoxyphenyl)-3-(3,4,5-trimethoxyphenyl)-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

5991-0662

Molecular Formula

C30H31BrN2O6 (C30 H31 BrN2 O6)

Compound Name

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

IUPAC name

10-(2-bromo-45-dimethoxyphenyl)-14-(345-trimethoxyphenyl)-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)357-tetraen-12-one

SMILES

COc(c(OC)c1)cc(C2Nc(cccc3)c3NC(CC(C3)c(cc4OC)cc(OC)c4OC)=C2C3=O)c1Br

InChI

InChI=1S/C30H31BrN2O6/c1-35-24-14-18(19(31)15-25(24)36-2)29-28-22(32-20-8-6-7-9-21(20)33-29)10-16(11-23(28)34)17-12-26(37-3)30(39-5)27(13-17)38-4/h6-9,12-16,29,32-33H,10-11H2,1-5H3

InChI Key

RBLNOGDDPSHGLU-UHFFFAOYSA-N

MDL Number (MFCD)

MFCD03489267

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

595.49

Hydrogen Bond Acceptors Count

7.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

7.00

Number of Nitrogen and Oxygen Atoms

8

Partition Coefficient, logP

4.984

Distribution Coefficient, logD

4.973

Water Solubility, LogSw

-4.67

Polar Surface Area

74.715

Acid Dissociation Constant (pKa)

8.98

Base Dissociation Constant (pKb)

8.24

Number of Chiral Centers

2.00

Percent sp3 carbon bonding

30.00

5991-0662 in Drug Discovery

Included in Screening Libraries

KRAS-Targeted Library (16000 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Digestive system
  • Respiratory tract
  • Otorhinolaryngologic
Targets:
  • Kinases

References: we are preparing a list of scientific research reports with 5991-0662 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5991-0662?
Check Price and Availability of 5991-0662, then you can add required amount to the Shopping Cart. In the Shopping Cart you can again refine your selection. Once you are sure that it’s exactly what you want you can move forward with the Checkout (to pay online by credit card, or via PayPal), or Request a Quote.
What is the minimum amount of 5991-0662 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5991-0662
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5991-0662
  • 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 5991-0662 available by request