5236-0392 Screening compound: 11-{3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

5236-0392 Screening compound: 11-{3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one
5236-0392 Screening compound: 11-{3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl}-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 5236-0392
11-{3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl}-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

5236-0392

Molecular Formula

C29H28F2N2O3 (C29 H28 F2 N2 O3)

Compound Name

11-{3-[(2,4-difluorophenoxy)methyl]-4-methoxyphenyl}-3,3-dimethyl-2,3,4,5,10,11-hexahydro-1H-dibenzo[b,e][1,4]diazepin-1-one

IUPAC name

10-{3-[(24-difluorophenoxy)methyl]-4-methoxyphenyl}-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(cc3)cc(COc(ccc(F)c4)c4F)c3OC)=C2C1=O

InChI

InChI=1S/C29H28F2N2O3/c1-29(2)14-23-27(24(34)15-29)28(33-22-7-5-4-6-21(22)32-23)17-8-10-25(35-3)18(12-17)16-36-26-11-9-19(30)13-20(26)31/h4-13,28,32-33H,14-16H2,1-3H3/t28-/m0/s1

InChI Key

KVWGTAFULATILC-NDEPHWFRSA-N

MDL Number (MFCD)

MFCD03194928

Chemical and Physical Properties

Saltdata

n/a

Molecular Weight

490.55

Hydrogen Bond Acceptors Count

4.00

Hydrogen Bond Donors Count

2.00

Rotatable Bond Count

5.00

Number of Nitrogen and Oxygen Atoms

5

Partition Coefficient, logP

5.667

Distribution Coefficient, logD

5.657

Water Solubility, LogSw

-5.52

Polar Surface Area

51.693

Acid Dissociation Constant (pKa)

9.01

Base Dissociation Constant (pKb)

0.96

Number of Chiral Centers

1.00

Percent sp3 carbon bonding

27.60

5236-0392 in Drug Discovery

Included in Screening Libraries

Allosteric Kinases Inhibitors Library (23117 compounds)

Protein Arginine Methyltransferases Library (27925 compounds)

MCE-18 Trends in Medicinal Chemistry (51288 compounds)

Included in 1.7M Stock Database

Therapeutical areas:
  • Cancer
  • Female
  • Congenital
  • Skin
  • Cancer
  • Musculoskeletal
  • Digestive system
  • Respiratory tract
  • Male
  • Female
  • Hemic and lymphatic
  • Metabolic
Targets:
  • Kinases
  • Others
Mechanism of action:
  • Epigenetic

References: we are preparing a list of scientific research reports with 5236-0392 chemical compound. It will be published here after verification.

Frequently Asked Questions

How to purchase chemical compound 5236-0392?
Check Price and Availability of 5236-0392, 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 5236-0392 you sell to drug discovery company or institution?
Available from 1 mg in Glass Vials or 96-tube racks.
Delivery options for 5236-0392
ChemDiv sends parcels with Express services (UPS, WC).
  • 1–2 days for small orders
  • 2–4 weeks for large selections
Delivery formats for 5236-0392
  • 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 5236-0392 available by request