2729-1015 Screening compound: 11-(5-bromo-2-hydroxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

2729-1015 Screening compound: 11-(5-bromo-2-hydroxyphenyl)-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
2729-1015 Screening compound: 11-(5-bromo-2-hydroxyphenyl)-3,3-dimethyl-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 2729-1015
11-(5-bromo-2-hydroxyphenyl)-3,3-dimethyl-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

2729-1015

Molecular Formula

C21H21BrN2O2 (C21 H21 BrN2 O2)

Compound Name

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

IUPAC name

10-(5-bromo-2-hydroxyphenyl)-1414-dimethyl-29-diazatricyclo[9.4.0.0^{38}]pentadeca-1(11)3(8)46-tetraen-12-one

SMILES

CC(C)(C1)CC(Nc(cccc2)c2NC2c(cc(cc3)Br)c3O)=C2C1=O

InChI

InChI=1S/C21H21BrN2O2/c1-21(2)10-16-19(18(26)11-21)20(13-9-12(22)7-8-17(13)25)24-15-6-4-3-5-14(15)23-16/h3-9,20,23-25H,10-11H2,1-2H3/t20-/m0/s1

InChI Key

FYUBFNFERQTIQD-FQEVSTJZSA-N

MDL Number (MFCD)

MFCD01831013

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

413.31

Hydrogen Bond Acceptors Count

3.00

Hydrogen Bond Donors Count

3.00

Rotatable Bond Count

1.00

Number of Nitrogen and Oxygen Atoms

4

Partition Coefficient, logP

4.721

Distribution Coefficient, logD

4.710

Water Solubility, LogSw

-4.23

Polar Surface Area

53.296

Acid Dissociation Constant (pKa)

9.01

Base Dissociation Constant (pKb)

8.82

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

28.60

2729-1015 in Drug Discovery

Included in Screening Libraries

3D-Diversity Natural-Product-Like Library (18102 compounds)

Allosteric Kinases Inhibitors Library (23117 compounds)

300k Representative Compounds Library (Bemis-Murcko Clustering Algorithm) (286253 compounds)

Voltage-Gated Ion Channel-Targeted Library (4740 compounds)

Included in 1.7M Stock Database

Structure:
  • 3D
Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Nervous system
Targets:
  • Kinases
  • Ion Channels

References: we are preparing a list of scientific research reports with 2729-1015 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 2729-1015?
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What is the minimum amount of 2729-1015 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 2729-1015
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 2729-1015
  • 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 2729-1015 available by request